3-[(1R,4S,7S,10S,13R,16R,19R,22R,25S,28R,31S,34S)-25-(5-amino-5-iminopentyl)-28-benzyl-7,10-bis(2-carboxyethyl)-31-(1H-imidazol-4-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-16,34-dimethyl-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontan-13-yl]propanoic acid

C75H92N14O18S2 — CID 161172883

About 3-[(1R,4S,7S,10S,13R,16R,19R,22R,25S,28R,31S,34S)-25-(5-amino-5-iminopentyl)-28-benzyl-7,10-bis(2-carboxyethyl)-31-(1H-imidazol-4-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-16,34-dimethyl-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontan-13-yl]propanoic acid

3-[(1R,4S,7S,10S,13R,16R,19R,22R,25S,28R,31S,34S)-25-(5-amino-5-iminopentyl)-28-benzyl-7,10-bis(2-carboxyethyl)-31-(1H-imidazol-4-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-16,34-dimethyl-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontan-13-yl]propanoic acid (PubChem CID 161172883) has the molecular formula C75H92N14O18S2 and a molecular weight of 1541.77 g/mol. Its IUPAC name is 3-[(1R,4S,7S,10S,13R,16R,19R,22R,25S,28R,31S,34S)-25-(5-amino-5-iminopentyl)-28-benzyl-7,10-bis(2-carboxyethyl)-31-(1H-imidazol-4-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-16,34-dimethyl-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontan-13-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(1R,4S,7S,10S,13R,16R,19R,22R,25S,28R,31S,34S)-25-(5-amino-5-iminopentyl)-28-benzyl-7,10-bis(2-carboxyethyl)-31-(1H-imidazol-4-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-16,34-dimethyl-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontan-13-yl]propanoic acid
• PubChem CID: 161172883
• Molecular Formula: C75H92N14O18S2
• Molecular Weight: 1541.77 g/mol
• Exact Mass: 1540.62
• IUPAC Name: 3-[(1R,4S,7S,10S,13R,16R,19R,22R,25S,28R,31S,34S)-25-(5-amino-5-iminopentyl)-28-benzyl-7,10-bis(2-carboxyethyl)-31-(1H-imidazol-4-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-16,34-dimethyl-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontan-13-yl]propanoic acid
• SMILES: [H]/N=C(\N)CCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](CC(=O)[C@H](Cc3c[nH]c4ccccc34)CC1=O)C(=O)C[C@@H](C)C(=O)C[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N2
• InChI: InChI=1S/C75H92N14O18S2/c1-40-26-61(91)47-32-62(92)44(28-45-34-79-51-16-8-6-14-49(45)51)31-63(93)53(18-10-11-19-64(76)77)83-72(104)56(27-42-12-4-3-5-13-42)87-74(106)58(33-48-36-78-39-81-48)86-68(100)41(2)82-75(107)59(38-109-108-37-47)89-73(105)57(29-46-35-80-52-17-9-7-15-50(46)52)88-71(103)55(22-25-67(98)99)85-70(102)54(21-24-66(96)97)84-69(101)43(30-60(40)90)20-23-65(94)95/h3-9,12-17,34-36,39-41,43-44,47,53-59,79-80H,10-11,18-33,37-38H2,1-2H3,(H3,76,77)(H,78,81)(H,82,107)(H,83,104)(H,84,101)(H,85,102)(H,86,100)(H,87,106)(H,88,103)(H,89,105)(H,94,95)(H,96,97)(H,98,99)/t40-,41+,43-,44-,47+,53+,54+,55+,56-,57+,58+,59+/m1/s1
• InChIKey: URKOZLWPACVKSS-LQLZSCEUSA-N
• XLogP: 3.36
• TPSA: 523.11 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1541.77
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,4S,7S,10S,13R,16R,19R,22R,25S,28R,31S,34S)-25-(5-amino-5-iminopentyl)-28-benzyl-7,10-bis(2-carboxyethyl)-31-(1H-imidazol-4-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-16,34-dimethyl-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontan-13-yl]propanoic acid?

The IUPAC name of 3-[(1R,4S,7S,10S,13R,16R,19R,22R,25S,28R,31S,34S)-25-(5-amino-5-iminopentyl)-28-benzyl-7,10-bis(2-carboxyethyl)-31-(1H-imidazol-4-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-16,34-dimethyl-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontan-13-yl]propanoic acid (CID 161172883) is 3-[(1R,4S,7S,10S,13R,16R,19R,22R,25S,28R,31S,34S)-25-(5-amino-5-iminopentyl)-28-benzyl-7,10-bis(2-carboxyethyl)-31-(1H-imidazol-4-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-16,34-dimethyl-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontan-13-yl]propanoic acid.

What is the SMILES notation for 3-[(1R,4S,7S,10S,13R,16R,19R,22R,25S,28R,31S,34S)-25-(5-amino-5-iminopentyl)-28-benzyl-7,10-bis(2-carboxyethyl)-31-(1H-imidazol-4-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-16,34-dimethyl-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontan-13-yl]propanoic acid?

The canonical SMILES for 3-[(1R,4S,7S,10S,13R,16R,19R,22R,25S,28R,31S,34S)-25-(5-amino-5-iminopentyl)-28-benzyl-7,10-bis(2-carboxyethyl)-31-(1H-imidazol-4-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-16,34-dimethyl-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontan-13-yl]propanoic acid is [H]/N=C(\N)CCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](CC(=O)[C@H](Cc3c[nH]c4ccccc34)CC1=O)C(=O)C[C@@H](C)C(=O)C[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N2.

What is the InChIKey of 3-[(1R,4S,7S,10S,13R,16R,19R,22R,25S,28R,31S,34S)-25-(5-amino-5-iminopentyl)-28-benzyl-7,10-bis(2-carboxyethyl)-31-(1H-imidazol-4-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-16,34-dimethyl-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontan-13-yl]propanoic acid?

The InChIKey is URKOZLWPACVKSS-LQLZSCEUSA-N. The full InChI is InChI=1S/C75H92N14O18S2/c1-40-26-61(91)47-32-62(92)44(28-45-34-79-51-16-8-6-14-49(45)51)31-63(93)53(18-10-11-19-64(76)77)83-72(104)56(27-42-12-4-3-5-13-42)87-74(106)58(33-48-36-78-39-81-48)86-68(100)41(2)82-75(107)59(38-109-108-37-47)89-73(105)57(29-46-35-80-52-17-9-7-15-50(46)52)88-71(103)55(22-25-67(98)99)85-70(102)54(21-24-66(96)97)84-69(101)43(30-60(40)90)20-23-65(94)95/h3-9,12-17,34-36,39-41,43-44,47,53-59,79-80H,10-11,18-33,37-38H2,1-2H3,(H3,76,77)(H,78,81)(H,82,107)(H,83,104)(H,84,101)(H,85,102)(H,86,100)(H,87,106)(H,88,103)(H,89,105)(H,94,95)(H,96,97)(H,98,99)/t40-,41+,43-,44-,47+,53+,54+,55+,56-,57+,58+,59+/m1/s1.

What are the key properties of 3-[(1R,4S,7S,10S,13R,16R,19R,22R,25S,28R,31S,34S)-25-(5-amino-5-iminopentyl)-28-benzyl-7,10-bis(2-carboxyethyl)-31-(1H-imidazol-4-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-16,34-dimethyl-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontan-13-yl]propanoic acid?

3-[(1R,4S,7S,10S,13R,16R,19R,22R,25S,28R,31S,34S)-25-(5-amino-5-iminopentyl)-28-benzyl-7,10-bis(2-carboxyethyl)-31-(1H-imidazol-4-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-16,34-dimethyl-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontan-13-yl]propanoic acid has a molecular weight of 1541.77 g/mol, XLogP of 3.36, 22 rotatable bonds, 16 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,4S,7S,10S,13R,16R,19R,22R,25S,28R,31S,34S)-25-(5-amino-5-iminopentyl)-28-benzyl-7,10-bis(2-carboxyethyl)-31-(1H-imidazol-4-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-16,34-dimethyl-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontan-13-yl]propanoic acid is sourced from PubChem (CID 161172883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).