4-(2-{2-[6-amino-2-(6-amino-2-{2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-3-phenylpropanamido]-4-(methylsulfanyl)butanamido}hexanamido)hexanamido]-4-(methylsulfanyl)butanamido}-3-carboxypropanamido)-4-({1-[(1-{2-[(1-{[1-({1-[(1-{[1-({1-[(1-{[2-carbamoyl-1-({[({[1-({1-[(1-carbamoyl-3-methylbutyl)carbamoyl]-2-methylpropyl}carbamoyl)-3-carboxypropyl]carbamoyl}methyl)carbamoyl]methyl}carbamoyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-carboxypropyl}carbamoyl)-3-carboxypropyl]carbamoyl}-3-carboxypropyl)carbamoyl]-2-methylpropyl}carbamoyl)-3-carboxypropyl]carbamoyl}-3-methylbutyl)carbamoyl]pyrrolidin-1-yl}-3-(4-hydroxyphenyl)-1-oxopropan-2-yl)carbamoyl]-3-methylbutyl}carbamoyl)butanoic acid

• ChemBase ID: 125796
• Molecular Formular: C131H200N30O43S2
• Molecular Mass: 2947.2949
• Monoisotopic Mass: 2945.38269721
• SMILES: CC(C)CC(C(=O)N)NC(=O)C(C(C)C)NC(=O)C(CCC(=O)O)NC(=O)CNC(=O)CNC(=O)C(CC(=O)N)NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)C(Cc1ccc(cc1)O)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CCSC)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCSC)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(Cc1ccc(cc1)O)N
• Canonical SMILES: NCCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CC(C)C)C(C)C)CCC(=O)O)CC(=O)N)C)CCC(=O)O)CCC(=O)O)CCC(=O)O)C(C)C)CCC(=O)O)CC(C)C)Cc1ccc(cc1)O)CC(C)C)CCC(=O)O)CC(=O)O)CCSC)NC(=O)C(NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(Cc1ccc(cc1)O)N)CCSC)CCCCN
• InChI: InChI=1S/C131H200N30O43S2/c1-66(2)54-88(110(136)183)153-130(203)109(70(9)10)159-122(195)80(35-41-101(169)170)142-99(167)64-137-98(166)63-140-113(186)92(60-96(135)164)154-111(184)71(11)141-114(187)81(36-42-102(171)172)146-117(190)82(37-43-103(173)174)147-118(191)84(39-45-105(177)178)152-129(202)108(69(7)8)160-123(196)85(40-46-106(179)180)149-124(197)90(56-68(5)6)157-128(201)95-26-21-51-161(95)131(204)94(59-74-29-33-76(163)34-30-74)158-125(198)89(55-67(3)4)155-119(192)83(38-44-104(175)176)148-127(200)93(61-107(181)182)156-121(194)87(48-53-206-13)150-116(189)79(25-18-20-50-133)144-115(188)78(24-17-19-49-132)145-120(193)86(47-52-205-12)151-126(199)91(58-72-22-15-14-16-23-72)143-100(168)65-138-97(165)62-139-112(185)77(134)57-73-27-31-75(162)32-28-73/h14-16,22-23,27-34,66-71,77-95,108-109,162-163H,17-21,24-26,35-65,132-134H2,1-13H3,(H2,135,164)(H2,136,183)(H,137,166)(H,138,165)(H,139,185)(H,140,186)(H,141,187)(H,142,167)(H,143,168)(H,144,188)(H,145,193)(H,146,190)(H,147,191)(H,148,200)(H,149,197)(H,150,189)(H,151,199)(H,152,202)(H,153,203)(H,154,184)(H,155,192)(H,156,194)(H,157,201)(H,158,198)(H,159,195)(H,160,196)(H,169,170)(H,171,172)(H,173,174)(H,175,176)(H,177,178)(H,179,180)(H,181,182)
• InChIKey: BRCPMMMERAGFCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{2-[6-amino-2-(6-amino-2-{2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]acetamido}acetamido)-3-phenylpropanamido]-4-(methylsulfanyl)butanamido}hexanamido)hexanamido]-4-(methylsulfanyl)butanamido}-3-carboxypropanamido)-4-({1-[(1-{2-[(1-{[1-({1-[(1-{[1-({1-[(1-{[2-carbamoyl-1-({[({[1-({1-[(1-carbamoyl-3-methylbutyl)carbamoyl]-2-methylpropyl}carbamoyl)-3-carboxypropyl]carbamoyl}methyl)carbamoyl]methyl}carbamoyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-carboxypropyl}carbamoyl)-3-carboxypropyl]carbamoyl}-3-carboxypropyl)carbamoyl]-2-methylpropyl}carbamoyl)-3-carboxypropyl]carbamoyl}-3-methylbutyl)carbamoyl]pyrrolidin-1-yl}-3-(4-hydroxyphenyl)-1-oxopropan-2-yl)carbamoyl]-3-methylbutyl}carbamoyl)butanoic acid
• IUPAC Traditional name: amidorphin
• Synonyms: Amidorphin

Database IDs

• CAS Number: 94885-44-6
• PubChem SID: 162220143
• PubChem CID: 56990843; 16132380
• Chemspider ID: 17289039
• Wikipedia Title: Amidorphin

CALCULATED PROPERTIES

• Acid pKa: 2.7314258
• H Acceptors: 46
• H Donor: 38
• LogD (pH = 5.5): -22.818872
• LogD (pH = 7.4): -32.14917
• Log P: -12.730534
• Molar Refractivity: 728.736 cm^3
• Polarizability: 286.24426 Å^3
• Polar Surface Area: 1184.51 Å^2
• Rotatable Bonds: 100
• Lipinski's Rule of Five: false