3-[(3R,6S,9S,12S,15S,18R,21S,24S,27S,30S,33S,36S,39S,42S)-15,42-bis(2-aminoethyl)-21-(3-aminopropyl)-24,30-bis[[4-(carboxymethoxy)phenyl]methyl]-36-(carboxymethyl)-12-(cyclohexylmethyl)-3-[[(2S)-1,4-diamino-1-oxobutan-2-yl]carbamoyl]-33-[(3-methylphenyl)methyl]-18-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-27-[(4-phenylphenyl)methyl]-9-propan-2-yl-39-[(4-prop-2-ynoxyphenyl)methyl]-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-6-yl]propanoic acid

C110H146N20O27S — CID 176753231

About 3-[(3R,6S,9S,12S,15S,18R,21S,24S,27S,30S,33S,36S,39S,42S)-15,42-bis(2-aminoethyl)-21-(3-aminopropyl)-24,30-bis[[4-(carboxymethoxy)phenyl]methyl]-36-(carboxymethyl)-12-(cyclohexylmethyl)-3-[[(2S)-1,4-diamino-1-oxobutan-2-yl]carbamoyl]-33-[(3-methylphenyl)methyl]-18-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-27-[(4-phenylphenyl)methyl]-9-propan-2-yl-39-[(4-prop-2-ynoxyphenyl)methyl]-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-6-yl]propanoic acid

3-[(3R,6S,9S,12S,15S,18R,21S,24S,27S,30S,33S,36S,39S,42S)-15,42-bis(2-aminoethyl)-21-(3-aminopropyl)-24,30-bis[[4-(carboxymethoxy)phenyl]methyl]-36-(carboxymethyl)-12-(cyclohexylmethyl)-3-[[(2S)-1,4-diamino-1-oxobutan-2-yl]carbamoyl]-33-[(3-methylphenyl)methyl]-18-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-27-[(4-phenylphenyl)methyl]-9-propan-2-yl-39-[(4-prop-2-ynoxyphenyl)methyl]-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-6-yl]propanoic acid (PubChem CID 176753231) has the molecular formula C110H146N20O27S and a molecular weight of 2212.56 g/mol. Its IUPAC name is 3-[(3R,6S,9S,12S,15S,18R,21S,24S,27S,30S,33S,36S,39S,42S)-15,42-bis(2-aminoethyl)-21-(3-aminopropyl)-24,30-bis[[4-(carboxymethoxy)phenyl]methyl]-36-(carboxymethyl)-12-(cyclohexylmethyl)-3-[[(2S)-1,4-diamino-1-oxobutan-2-yl]carbamoyl]-33-[(3-methylphenyl)methyl]-18-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-27-[(4-phenylphenyl)methyl]-9-propan-2-yl-39-[(4-prop-2-ynoxyphenyl)methyl]-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-6-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3R,6S,9S,12S,15S,18R,21S,24S,27S,30S,33S,36S,39S,42S)-15,42-bis(2-aminoethyl)-21-(3-aminopropyl)-24,30-bis[[4-(carboxymethoxy)phenyl]methyl]-36-(carboxymethyl)-12-(cyclohexylmethyl)-3-[[(2S)-1,4-diamino-1-oxobutan-2-yl]carbamoyl]-33-[(3-methylphenyl)methyl]-18-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-27-[(4-phenylphenyl)methyl]-9-propan-2-yl-39-[(4-prop-2-ynoxyphenyl)methyl]-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-6-yl]propanoic acid
• PubChem CID: 176753231
• Molecular Formula: C110H146N20O27S
• Molecular Weight: 2212.56 g/mol
• Exact Mass: 2211.04
• IUPAC Name: 3-[(3R,6S,9S,12S,15S,18R,21S,24S,27S,30S,33S,36S,39S,42S)-15,42-bis(2-aminoethyl)-21-(3-aminopropyl)-24,30-bis[[4-(carboxymethoxy)phenyl]methyl]-36-(carboxymethyl)-12-(cyclohexylmethyl)-3-[[(2S)-1,4-diamino-1-oxobutan-2-yl]carbamoyl]-33-[(3-methylphenyl)methyl]-18-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-27-[(4-phenylphenyl)methyl]-9-propan-2-yl-39-[(4-prop-2-ynoxyphenyl)methyl]-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-6-yl]propanoic acid
• SMILES: C#CCOc1ccc(C[C@@H]2NC(=O)[C@H](CCN)NC(=O)CSC[C@@H](C(=O)N[C@@H](CCN)C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC3CCCCC3)NC(=O)[C@H](CCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](Cc3ccc(OCC(=O)O)cc3)NC(=O)[C@H](Cc3ccc(-c4ccccc4)cc3)NC(=O)[C@H](Cc3ccc(OCC(=O)O)cc3)NC(=O)[C@H](Cc3cccc(C)c3)NC(=O)[C@H](CC(=O)O)NC2=O)cc1
• InChI: InChI=1S/C110H146N20O27S/c1-7-48-155-73-33-25-67(26-34-73)54-83-105(149)128-88(57-92(134)135)107(151)127-87(56-70-19-14-16-64(6)50-70)106(150)126-85(55-69-29-37-75(38-30-69)157-59-94(138)139)104(148)125-84(52-66-23-31-72(32-24-66)71-20-12-9-13-21-71)103(147)124-82(53-68-27-35-74(36-28-68)156-58-93(136)137)102(146)118-77(22-15-44-111)97(141)121-81(49-62(2)3)101(145)119-80(43-47-114)100(144)123-86(51-65-17-10-8-11-18-65)108(152)130-95(63(4)5)110(154)120-78(39-40-91(132)133)98(142)129-89(109(153)117-76(41-45-112)96(115)140)60-158-61-90(131)116-79(42-46-113)99(143)122-83/h1,9,12-14,16,19-21,23-38,50,62-63,65,76-89,95H,8,10-11,15,17-18,22,39-49,51-61,111-114H2,2-6H3,(H2,115,140)(H,116,131)(H,117,153)(H,118,146)(H,119,145)(H,120,154)(H,121,141)(H,122,143)(H,123,144)(H,124,147)(H,125,148)(H,126,150)(H,127,151)(H,128,149)(H,129,142)(H,130,152)(H,132,133)(H,134,135)(H,136,137)(H,138,139)/t76-,77-,78-,79-,80-,81+,82-,83-,84-,85-,86-,87-,88-,89-,95-/m0/s1
• InChIKey: DCISTXSUDJEPQD-FWIOZDOPSA-N
• XLogP: -0.58
• TPSA: 760.56 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 28
• Rotatable Bonds: 41
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2212.56
LogP ≤ 5	-0.58
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,6S,9S,12S,15S,18R,21S,24S,27S,30S,33S,36S,39S,42S)-15,42-bis(2-aminoethyl)-21-(3-aminopropyl)-24,30-bis[[4-(carboxymethoxy)phenyl]methyl]-36-(carboxymethyl)-12-(cyclohexylmethyl)-3-[[(2S)-1,4-diamino-1-oxobutan-2-yl]carbamoyl]-33-[(3-methylphenyl)methyl]-18-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-27-[(4-phenylphenyl)methyl]-9-propan-2-yl-39-[(4-prop-2-ynoxyphenyl)methyl]-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-6-yl]propanoic acid?

The IUPAC name of 3-[(3R,6S,9S,12S,15S,18R,21S,24S,27S,30S,33S,36S,39S,42S)-15,42-bis(2-aminoethyl)-21-(3-aminopropyl)-24,30-bis[[4-(carboxymethoxy)phenyl]methyl]-36-(carboxymethyl)-12-(cyclohexylmethyl)-3-[[(2S)-1,4-diamino-1-oxobutan-2-yl]carbamoyl]-33-[(3-methylphenyl)methyl]-18-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-27-[(4-phenylphenyl)methyl]-9-propan-2-yl-39-[(4-prop-2-ynoxyphenyl)methyl]-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-6-yl]propanoic acid (CID 176753231) is 3-[(3R,6S,9S,12S,15S,18R,21S,24S,27S,30S,33S,36S,39S,42S)-15,42-bis(2-aminoethyl)-21-(3-aminopropyl)-24,30-bis[[4-(carboxymethoxy)phenyl]methyl]-36-(carboxymethyl)-12-(cyclohexylmethyl)-3-[[(2S)-1,4-diamino-1-oxobutan-2-yl]carbamoyl]-33-[(3-methylphenyl)methyl]-18-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-27-[(4-phenylphenyl)methyl]-9-propan-2-yl-39-[(4-prop-2-ynoxyphenyl)methyl]-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-6-yl]propanoic acid.

What is the SMILES notation for 3-[(3R,6S,9S,12S,15S,18R,21S,24S,27S,30S,33S,36S,39S,42S)-15,42-bis(2-aminoethyl)-21-(3-aminopropyl)-24,30-bis[[4-(carboxymethoxy)phenyl]methyl]-36-(carboxymethyl)-12-(cyclohexylmethyl)-3-[[(2S)-1,4-diamino-1-oxobutan-2-yl]carbamoyl]-33-[(3-methylphenyl)methyl]-18-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-27-[(4-phenylphenyl)methyl]-9-propan-2-yl-39-[(4-prop-2-ynoxyphenyl)methyl]-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-6-yl]propanoic acid?

The canonical SMILES for 3-[(3R,6S,9S,12S,15S,18R,21S,24S,27S,30S,33S,36S,39S,42S)-15,42-bis(2-aminoethyl)-21-(3-aminopropyl)-24,30-bis[[4-(carboxymethoxy)phenyl]methyl]-36-(carboxymethyl)-12-(cyclohexylmethyl)-3-[[(2S)-1,4-diamino-1-oxobutan-2-yl]carbamoyl]-33-[(3-methylphenyl)methyl]-18-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-27-[(4-phenylphenyl)methyl]-9-propan-2-yl-39-[(4-prop-2-ynoxyphenyl)methyl]-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-6-yl]propanoic acid is C#CCOc1ccc(C[C@@H]2NC(=O)[C@H](CCN)NC(=O)CSC[C@@H](C(=O)N[C@@H](CCN)C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC3CCCCC3)NC(=O)[C@H](CCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](Cc3ccc(OCC(=O)O)cc3)NC(=O)[C@H](Cc3ccc(-c4ccccc4)cc3)NC(=O)[C@H](Cc3ccc(OCC(=O)O)cc3)NC(=O)[C@H](Cc3cccc(C)c3)NC(=O)[C@H](CC(=O)O)NC2=O)cc1.

What is the InChIKey of 3-[(3R,6S,9S,12S,15S,18R,21S,24S,27S,30S,33S,36S,39S,42S)-15,42-bis(2-aminoethyl)-21-(3-aminopropyl)-24,30-bis[[4-(carboxymethoxy)phenyl]methyl]-36-(carboxymethyl)-12-(cyclohexylmethyl)-3-[[(2S)-1,4-diamino-1-oxobutan-2-yl]carbamoyl]-33-[(3-methylphenyl)methyl]-18-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-27-[(4-phenylphenyl)methyl]-9-propan-2-yl-39-[(4-prop-2-ynoxyphenyl)methyl]-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-6-yl]propanoic acid?

The InChIKey is DCISTXSUDJEPQD-FWIOZDOPSA-N. The full InChI is InChI=1S/C110H146N20O27S/c1-7-48-155-73-33-25-67(26-34-73)54-83-105(149)128-88(57-92(134)135)107(151)127-87(56-70-19-14-16-64(6)50-70)106(150)126-85(55-69-29-37-75(38-30-69)157-59-94(138)139)104(148)125-84(52-66-23-31-72(32-24-66)71-20-12-9-13-21-71)103(147)124-82(53-68-27-35-74(36-28-68)156-58-93(136)137)102(146)118-77(22-15-44-111)97(141)121-81(49-62(2)3)101(145)119-80(43-47-114)100(144)123-86(51-65-17-10-8-11-18-65)108(152)130-95(63(4)5)110(154)120-78(39-40-91(132)133)98(142)129-89(109(153)117-76(41-45-112)96(115)140)60-158-61-90(131)116-79(42-46-113)99(143)122-83/h1,9,12-14,16,19-21,23-38,50,62-63,65,76-89,95H,8,10-11,15,17-18,22,39-49,51-61,111-114H2,2-6H3,(H2,115,140)(H,116,131)(H,117,153)(H,118,146)(H,119,145)(H,120,154)(H,121,141)(H,122,143)(H,123,144)(H,124,147)(H,125,148)(H,126,150)(H,127,151)(H,128,149)(H,129,142)(H,130,152)(H,132,133)(H,134,135)(H,136,137)(H,138,139)/t76-,77-,78-,79-,80-,81+,82-,83-,84-,85-,86-,87-,88-,89-,95-/m0/s1.

What are the key properties of 3-[(3R,6S,9S,12S,15S,18R,21S,24S,27S,30S,33S,36S,39S,42S)-15,42-bis(2-aminoethyl)-21-(3-aminopropyl)-24,30-bis[[4-(carboxymethoxy)phenyl]methyl]-36-(carboxymethyl)-12-(cyclohexylmethyl)-3-[[(2S)-1,4-diamino-1-oxobutan-2-yl]carbamoyl]-33-[(3-methylphenyl)methyl]-18-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-27-[(4-phenylphenyl)methyl]-9-propan-2-yl-39-[(4-prop-2-ynoxyphenyl)methyl]-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-6-yl]propanoic acid?

3-[(3R,6S,9S,12S,15S,18R,21S,24S,27S,30S,33S,36S,39S,42S)-15,42-bis(2-aminoethyl)-21-(3-aminopropyl)-24,30-bis[[4-(carboxymethoxy)phenyl]methyl]-36-(carboxymethyl)-12-(cyclohexylmethyl)-3-[[(2S)-1,4-diamino-1-oxobutan-2-yl]carbamoyl]-33-[(3-methylphenyl)methyl]-18-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-27-[(4-phenylphenyl)methyl]-9-propan-2-yl-39-[(4-prop-2-ynoxyphenyl)methyl]-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-6-yl]propanoic acid has a molecular weight of 2212.56 g/mol, XLogP of -0.58, 41 rotatable bonds, 24 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,6S,9S,12S,15S,18R,21S,24S,27S,30S,33S,36S,39S,42S)-15,42-bis(2-aminoethyl)-21-(3-aminopropyl)-24,30-bis[[4-(carboxymethoxy)phenyl]methyl]-36-(carboxymethyl)-12-(cyclohexylmethyl)-3-[[(2S)-1,4-diamino-1-oxobutan-2-yl]carbamoyl]-33-[(3-methylphenyl)methyl]-18-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-27-[(4-phenylphenyl)methyl]-9-propan-2-yl-39-[(4-prop-2-ynoxyphenyl)methyl]-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazacyclopentatetracont-6-yl]propanoic acid is sourced from PubChem (CID 176753231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).