4-({1-[(1-{[1-(2-{[1-({5-amino-1-[(1-{[1-({1-[({[1-({1-[(1-{[({5-amino-1-[(1-{[1-({[(5-amino-1-{[5-amino-1-({1-[(5-amino-1-{[1-({1-[(1-carboxy-2-methylpropyl)carbamoyl]-2-(4-hydroxyphenyl)ethyl}carbamoyl)-2-sulfanylethyl]carbamoyl}pentyl)carbamoyl]-2-sulfanylethyl}carbamoyl)pentyl]carbamoyl}pentyl)carbamoyl]methyl}carbamoyl)-3-(methylsulfanyl)propyl]carbamoyl}-2-sulfanylethyl)carbamoyl]pentyl}carbamoyl)methyl]carbamoyl}-4-carbamimidamidobutyl)carbamoyl]-2-carboxyethyl}carbamoyl)-2-methylpropyl]carbamoyl}methyl)carbamoyl]-2-phenylethyl}carbamoyl)ethyl]carbamoyl}ethyl)carbamoyl]pentyl}carbamoyl)-2-sulfanylethyl]carbamoyl}pyrrolidin-1-yl)-1-oxopropan-2-yl]carbamoyl}-2-(1H-indol-3-yl)ethyl)carbamoyl]-2-sulfanylethyl}carbamoyl)-4-[6-amino-2-(2-{2-[2-(2-{2-[2-(2-{2-[2-(2-amino-3-hydroxybutanamido)-3-phenylpropanamido]-3-methylpentanamido}-3-carboxypropanamido)-3-methylbutanamido]-3-carboxypropanamido}-3-sulfanylpropanamido)-3-hydroxybutanamido]-3-methylbutanamido}-3-hydroxypropanamido)hexanamido]butanoic acid

• ChemBase ID: 129495
• Molecular Formular: C177H281N47O50S7
• Molecular Mass: 4091.86494
• Monoisotopic Mass: 4088.89354023
• SMILES: CCC(C)C(C(=O)NC(CC(=O)O)C(=O)NC(C(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CS)C(=O)NC(C(C)O)C(=O)NC(C(C)C)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CS)C(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(CS)C(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(C)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NC(C(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CS)C(=O)NC(CCSC)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CS)C(=O)NC(CCCCN)C(=O)NC(CS)C(=O)NC(Cc1ccc(cc1)O)C(=O)NC(C(C)C)C(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)C(C(C)O)N
• Canonical SMILES: NCCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)C(C)C)Cc1ccc(cc1)O)CS)CCCCN)CS)CCCCN)CCCCN)CCSC)CS)CCCCN)CCCNC(=N)N)CC(=O)O)C(C)C)Cc1ccccc1)C)C)NC(=O)C(NC(=O)C1CCCN1C(=O)C(NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(C(C)C)NC(=O)C(C(O)C)NC(=O)C(NC(=O)C(NC(=O)C(C(C)C)NC(=O)C(NC(=O)C(C(CC)C)NC(=O)C(NC(=O)C(C(O)C)N)Cc1ccccc1)CC(=O)O)CC(=O)O)CS)CO)CCCCN)CCC(=O)O)CS)C)CS
• InChI: InChI=1S/C177H281N47O50S7/c1-17-92(10)141(222-159(256)116(71-99-42-22-19-23-43-99)207-169(266)136(184)96(14)226)173(270)210-120(76-135(238)239)160(257)219-138(89(4)5)171(268)209-119(75-134(236)237)157(254)216-127(87-280)167(264)223-142(97(15)227)174(271)220-139(90(6)7)172(269)211-121(81-225)161(258)199-109(49-29-35-64-181)151(248)202-112(58-59-132(232)233)154(251)215-125(85-278)166(263)206-117(73-101-77-188-104-45-25-24-44-103(101)104)155(252)194-95(13)175(272)224-68-39-53-128(224)168(265)217-126(86-279)164(261)200-108(48-28-34-63-180)148(245)193-93(11)143(240)192-94(12)144(241)204-114(70-98-40-20-18-21-41-98)147(244)191-80-131(231)218-137(88(2)3)170(267)208-118(74-133(234)235)156(253)197-105(52-38-67-187-177(185)186)145(242)189-78-129(229)196-107(47-27-33-62-179)150(247)212-123(83-276)163(260)203-113(60-69-281-16)146(243)190-79-130(230)195-106(46-26-32-61-178)149(246)198-110(50-30-36-65-182)152(249)213-122(82-275)162(259)201-111(51-31-37-66-183)153(250)214-124(84-277)165(262)205-115(72-100-54-56-102(228)57-55-100)158(255)221-140(91(8)9)176(273)274/h18-25,40-45,54-57,77,88-97,105-128,136-142,188,225-228,275-280H,17,26-39,46-53,58-76,78-87,178-184H2,1-16H3,(H,189,242)(H,190,243)(H,191,244)(H,192,240)(H,193,245)(H,194,252)(H,195,230)(H,196,229)(H,197,253)(H,198,246)(H,199,258)(H,200,261)(H,201,259)(H,202,248)(H,203,260)(H,204,241)(H,205,262)(H,206,263)(H,207,266)(H,208,267)(H,209,268)(H,210,270)(H,211,269)(H,212,247)(H,213,249)(H,214,250)(H,215,251)(H,216,254)(H,217,265)(H,218,231)(H,219,257)(H,220,271)(H,221,255)(H,222,256)(H,223,264)(H,232,233)(H,234,235)(H,236,237)(H,238,239)(H,273,274)(H4,185,186,187)
• InChIKey: IYKSHBADGOZWIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({1-[(1-{[1-(2-{[1-({5-amino-1-[(1-{[1-({1-[({[1-({1-[(1-{[({5-amino-1-[(1-{[1-({[(5-amino-1-{[5-amino-1-({1-[(5-amino-1-{[1-({1-[(1-carboxy-2-methylpropyl)carbamoyl]-2-(4-hydroxyphenyl)ethyl}carbamoyl)-2-sulfanylethyl]carbamoyl}pentyl)carbamoyl]-2-sulfanylethyl}carbamoyl)pentyl]carbamoyl}pentyl)carbamoyl]methyl}carbamoyl)-3-(methylsulfanyl)propyl]carbamoyl}-2-sulfanylethyl)carbamoyl]pentyl}carbamoyl)methyl]carbamoyl}-4-carbamimidamidobutyl)carbamoyl]-2-carboxyethyl}carbamoyl)-2-methylpropyl]carbamoyl}methyl)carbamoyl]-2-phenylethyl}carbamoyl)ethyl]carbamoyl}ethyl)carbamoyl]pentyl}carbamoyl)-2-sulfanylethyl]carbamoyl}pyrrolidin-1-yl)-1-oxopropan-2-yl]carbamoyl}-2-(1H-indol-3-yl)ethyl)carbamoyl]-2-sulfanylethyl}carbamoyl)-4-[6-amino-2-(2-{2-[2-(2-{2-[2-(2-{2-[2-(2-amino-3-hydroxybutanamido)-3-phenylpropanamido]-3-methylpentanamido}-3-carboxypropanamido)-3-methylbutanamido]-3-carboxypropanamido}-3-sulfanylpropanamido)-3-hydroxybutanamido]-3-methylbutanamido}-3-hydroxypropanamido)hexanamido]butanoic acid
• IUPAC Traditional name: slotoxin
• Synonyms: Slotoxin

Database IDs

• CAS Number: 144026-79-9
• PubChem SID: 162223788
• PubChem CID: 16133816; 57459427
• Chemspider ID: 17290394
• Wikipedia Title: Slotoxin

CALCULATED PROPERTIES

• Acid pKa: 2.927937
• H Acceptors: 60
• H Donor: 61
• LogD (pH = 5.5): -24.219757
• LogD (pH = 7.4): -27.683655
• Log P: -21.995317
• Molar Refractivity: 1041.6443 cm^3
• Polarizability: 406.47812 Å^3
• Polar Surface Area: 1566.06 Å^2
• Rotatable Bonds: 135
• Lipinski's Rule of Five: false