4-({1-[(1-{[5-amino-1-({1-[(1-{[1-({1-[(5-amino-1-{[1-({1-[(5-amino-1-{[6-amino-1-(2-{2-[(1-{[5-amino-1-({1-[(1-{2-[(4-carbamimidamido-1-carboxybutyl)carbamoyl]pyrrolidin-1-yl}-4-carbamoyl-1-oxobutan-2-yl)carbamoyl]-3-methylbutyl}carbamoyl)pentyl]carbamoyl}ethyl)carbamoyl]pyrrolidine-1-carbonyl}pyrrolidin-1-yl)-1-oxohexan-2-yl]carbamoyl}pentyl)carbamoyl]-2-hydroxyethyl}carbamoyl)-3-carboxypropyl]carbamoyl}pentyl)carbamoyl]-4-carbamimidamidobutyl}carbamoyl)-3-carbamoylpropyl]carbamoyl}-3-carbamoylpropyl)carbamoyl]ethyl}carbamoyl)pentyl]carbamoyl}-3-carbamoylpropyl)carbamoyl]-2-(1H-imidazol-4-yl)ethyl}carbamoyl)-4-[(1-{2-[2-(2-{2-[2-(2-aminoacetamido)-3-hydroxy-N-octanoylpropanamido]-3-hydroxypropanamido}-3-phenylpropanamido)-4-methylpentanamido]-3-hydroxypropanoyl}pyrrolidin-2-yl)formamido]butanoic acid

• ChemBase ID: 106159
• Molecular Formular: C147H245N45O42
• Molecular Mass: 3314.7945
• Monoisotopic Mass: 3312.84187711
• SMILES: CCCCCCCC(=O)N(C(CO)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CCC(=O)N)C(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)N1CCCC1C(=O)NC(CCCNC(=N)N)C(=O)O)C(=O)C(CO)NC(=O)CN
• Canonical SMILES: CCCCCCCC(=O)N(C(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)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)O)CCCNC(=N)N)CCC(=O)N)CC(C)C)CCCCN)C)CCCCN)CCCCN)CO)CCC(=O)O)CCCCN)CCCNC(=N)N)CCC(=O)N)CCC(=O)N)C)CCCCN)CCC(=O)N)Cc1nc[nH]c1)CCC(=O)O)CO)CC(C)C)Cc1ccccc1)CO)C(=O)C(NC(=O)CN)CO
• InChI: InChI=1S/C147H245N45O42/c1-8-9-10-11-15-45-116(202)192(143(231)105(77-195)168-115(201)73-153)110(78-196)139(227)185-101(71-84-32-13-12-14-33-84)133(221)183-100(70-81(4)5)132(220)187-104(76-194)142(230)189-66-29-42-107(189)137(225)178-95(51-57-118(205)206)129(217)184-102(72-85-74-162-79-165-85)134(222)177-93(48-54-113(156)199)128(216)171-86(34-16-21-58-148)121(209)166-82(6)119(207)170-91(46-52-111(154)197)126(214)175-92(47-53-112(155)198)127(215)173-90(39-26-63-163-146(158)159)123(211)172-88(36-18-23-60-150)122(210)176-94(50-56-117(203)204)130(218)186-103(75-193)135(223)174-89(37-19-24-61-151)124(212)179-96(38-20-25-62-152)140(228)191-68-31-44-109(191)144(232)190-67-30-41-106(190)136(224)167-83(7)120(208)169-87(35-17-22-59-149)125(213)182-99(69-80(2)3)131(219)180-97(49-55-114(157)200)141(229)188-65-28-43-108(188)138(226)181-98(145(233)234)40-27-64-164-147(160)161/h12-14,32-33,74,79-83,86-110,193-196H,8-11,15-31,34-73,75-78,148-153H2,1-7H3,(H2,154,197)(H2,155,198)(H2,156,199)(H2,157,200)(H,162,165)(H,166,209)(H,167,224)(H,168,201)(H,169,208)(H,170,207)(H,171,216)(H,172,211)(H,173,215)(H,174,223)(H,175,214)(H,176,210)(H,177,222)(H,178,225)(H,179,212)(H,180,219)(H,181,226)(H,182,213)(H,183,221)(H,184,217)(H,185,227)(H,186,218)(H,187,220)(H,203,204)(H,205,206)(H,233,234)(H4,158,159,163)(H4,160,161,164)
• InChIKey: YQVMHOLUYGAYNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({1-[(1-{[5-amino-1-({1-[(1-{[1-({1-[(5-amino-1-{[1-({1-[(5-amino-1-{[6-amino-1-(2-{2-[(1-{[5-amino-1-({1-[(1-{2-[(4-carbamimidamido-1-carboxybutyl)carbamoyl]pyrrolidin-1-yl}-4-carbamoyl-1-oxobutan-2-yl)carbamoyl]-3-methylbutyl}carbamoyl)pentyl]carbamoyl}ethyl)carbamoyl]pyrrolidine-1-carbonyl}pyrrolidin-1-yl)-1-oxohexan-2-yl]carbamoyl}pentyl)carbamoyl]-2-hydroxyethyl}carbamoyl)-3-carboxypropyl]carbamoyl}pentyl)carbamoyl]-4-carbamimidamidobutyl}carbamoyl)-3-carbamoylpropyl]carbamoyl}-3-carbamoylpropyl)carbamoyl]ethyl}carbamoyl)pentyl]carbamoyl}-3-carbamoylpropyl)carbamoyl]-2-(1H-imidazol-4-yl)ethyl}carbamoyl)-4-[(1-{2-[2-(2-{2-[2-(2-aminoacetamido)-3-hydroxy-N-octanoylpropanamido]-3-hydroxypropanamido}-3-phenylpropanamido)-4-methylpentanamido]-3-hydroxypropanoyl}pyrrolidin-2-yl)formamido]butanoic acid
• IUPAC Traditional name: 4-({1-[(1-{[5-amino-1-({1-[(1-{[1-({1-[(5-amino-1-{[1-({1-[(5-amino-1-{[6-amino-1-(2-{2-[(1-{[5-amino-1-({1-[(1-{2-[(4-carbamimidamido-1-carboxybutyl)carbamoyl]pyrrolidin-1-yl}-4-carbamoyl-1-oxobutan-2-yl)carbamoyl]-3-methylbutyl}carbamoyl)pentyl]carbamoyl}ethyl)carbamoyl]pyrrolidine-1-carbonyl}pyrrolidin-1-yl)-1-oxohexan-2-yl]carbamoyl}pentyl)carbamoyl]-2-hydroxyethyl}carbamoyl)-3-carboxypropyl]carbamoyl}pentyl)carbamoyl]-4-carbamimidamidobutyl}carbamoyl)-3-carbamoylpropyl]carbamoyl}-3-carbamoylpropyl)carbamoyl]ethyl}carbamoyl)pentyl]carbamoyl}-3-carbamoylpropyl)carbamoyl]-2-(1H-imidazol-4-yl)ethyl}carbamoyl)-4-[(1-{2-[2-(2-{2-[2-(2-aminoacetamido)-3-hydroxy-N-octanoylpropanamido]-3-hydroxypropanamido}-3-phenylpropanamido)-4-methylpentanamido]-3-hydroxypropanoyl}pyrrolidin-2-yl)formamido]butanoic acid
• Synonyms: GHRELIN, RAT

Database IDs

• CAS Number: 258338-12-4
• PubChem SID: 162087285
• PubChem CID: 44134734

CALCULATED PROPERTIES

• Acid pKa: 3.0150232
• H Acceptors: 55
• H Donor: 46
• LogD (pH = 5.5): -31.51479
• LogD (pH = 7.4): -30.366062
• Log P: -26.015617
• Molar Refractivity: 851.5682 cm^3
• Polarizability: 325.9386 Å^3
• Polar Surface Area: 1432.6 Å^2
• Rotatable Bonds: 115
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: -20°C