3-[(2S,5R,8R,11R,14S,20S,23S,26S)-20-(carboxymethyl)-14-(1H-imidazol-5-ylmethyl)-23,26-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27-nonaoxo-5,8,11-tris(sulfanylmethyl)-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propanoic acid

C38H59N11O13S3 — CID 10463645

About 3-[(2S,5R,8R,11R,14S,20S,23S,26S)-20-(carboxymethyl)-14-(1H-imidazol-5-ylmethyl)-23,26-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27-nonaoxo-5,8,11-tris(sulfanylmethyl)-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propanoic acid

3-[(2S,5R,8R,11R,14S,20S,23S,26S)-20-(carboxymethyl)-14-(1H-imidazol-5-ylmethyl)-23,26-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27-nonaoxo-5,8,11-tris(sulfanylmethyl)-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propanoic acid (PubChem CID 10463645) has the molecular formula C38H59N11O13S3 and a molecular weight of 974.15 g/mol. Its IUPAC name is 3-[(2S,5R,8R,11R,14S,20S,23S,26S)-20-(carboxymethyl)-14-(1H-imidazol-5-ylmethyl)-23,26-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27-nonaoxo-5,8,11-tris(sulfanylmethyl)-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2S,5R,8R,11R,14S,20S,23S,26S)-20-(carboxymethyl)-14-(1H-imidazol-5-ylmethyl)-23,26-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27-nonaoxo-5,8,11-tris(sulfanylmethyl)-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propanoic acid
• PubChem CID: 10463645
• Molecular Formula: C38H59N11O13S3
• Molecular Weight: 974.15 g/mol
• Exact Mass: 973.35
• IUPAC Name: 3-[(2S,5R,8R,11R,14S,20S,23S,26S)-20-(carboxymethyl)-14-(1H-imidazol-5-ylmethyl)-23,26-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27-nonaoxo-5,8,11-tris(sulfanylmethyl)-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propanoic acid
• SMILES: CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC1=O
• InChI: InChI=1S/C38H59N11O13S3/c1-17(2)7-21-33(57)43-20(5-6-29(51)52)32(56)47-26(14-64)37(61)49-27(15-65)38(62)48-25(13-63)36(60)46-23(9-19-11-39-16-41-19)31(55)40-12-28(50)42-24(10-30(53)54)35(59)45-22(8-18(3)4)34(58)44-21/h11,16-18,20-27,63-65H,5-10,12-15H2,1-4H3,(H,39,41)(H,40,55)(H,42,50)(H,43,57)(H,44,58)(H,45,59)(H,46,60)(H,47,56)(H,48,62)(H,49,61)(H,51,52)(H,53,54)/t20-,21-,22-,23-,24-,25-,26-,27-/m0/s1
• InChIKey: UUQFXCHIOULKNI-APGJSSKUSA-N
• XLogP: -3.82
• TPSA: 365.18 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	974.15
LogP ≤ 5	-3.82
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,5R,8R,11R,14S,20S,23S,26S)-20-(carboxymethyl)-14-(1H-imidazol-5-ylmethyl)-23,26-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27-nonaoxo-5,8,11-tris(sulfanylmethyl)-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propanoic acid?

The IUPAC name of 3-[(2S,5R,8R,11R,14S,20S,23S,26S)-20-(carboxymethyl)-14-(1H-imidazol-5-ylmethyl)-23,26-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27-nonaoxo-5,8,11-tris(sulfanylmethyl)-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propanoic acid (CID 10463645) is 3-[(2S,5R,8R,11R,14S,20S,23S,26S)-20-(carboxymethyl)-14-(1H-imidazol-5-ylmethyl)-23,26-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27-nonaoxo-5,8,11-tris(sulfanylmethyl)-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propanoic acid.

What is the SMILES notation for 3-[(2S,5R,8R,11R,14S,20S,23S,26S)-20-(carboxymethyl)-14-(1H-imidazol-5-ylmethyl)-23,26-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27-nonaoxo-5,8,11-tris(sulfanylmethyl)-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propanoic acid?

The canonical SMILES for 3-[(2S,5R,8R,11R,14S,20S,23S,26S)-20-(carboxymethyl)-14-(1H-imidazol-5-ylmethyl)-23,26-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27-nonaoxo-5,8,11-tris(sulfanylmethyl)-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propanoic acid is CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC1=O.

What is the InChIKey of 3-[(2S,5R,8R,11R,14S,20S,23S,26S)-20-(carboxymethyl)-14-(1H-imidazol-5-ylmethyl)-23,26-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27-nonaoxo-5,8,11-tris(sulfanylmethyl)-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propanoic acid?

The InChIKey is UUQFXCHIOULKNI-APGJSSKUSA-N. The full InChI is InChI=1S/C38H59N11O13S3/c1-17(2)7-21-33(57)43-20(5-6-29(51)52)32(56)47-26(14-64)37(61)49-27(15-65)38(62)48-25(13-63)36(60)46-23(9-19-11-39-16-41-19)31(55)40-12-28(50)42-24(10-30(53)54)35(59)45-22(8-18(3)4)34(58)44-21/h11,16-18,20-27,63-65H,5-10,12-15H2,1-4H3,(H,39,41)(H,40,55)(H,42,50)(H,43,57)(H,44,58)(H,45,59)(H,46,60)(H,47,56)(H,48,62)(H,49,61)(H,51,52)(H,53,54)/t20-,21-,22-,23-,24-,25-,26-,27-/m0/s1.

What are the key properties of 3-[(2S,5R,8R,11R,14S,20S,23S,26S)-20-(carboxymethyl)-14-(1H-imidazol-5-ylmethyl)-23,26-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27-nonaoxo-5,8,11-tris(sulfanylmethyl)-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propanoic acid?

3-[(2S,5R,8R,11R,14S,20S,23S,26S)-20-(carboxymethyl)-14-(1H-imidazol-5-ylmethyl)-23,26-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27-nonaoxo-5,8,11-tris(sulfanylmethyl)-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propanoic acid has a molecular weight of 974.15 g/mol, XLogP of -3.82, 14 rotatable bonds, 15 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,5R,8R,11R,14S,20S,23S,26S)-20-(carboxymethyl)-14-(1H-imidazol-5-ylmethyl)-23,26-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27-nonaoxo-5,8,11-tris(sulfanylmethyl)-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]propanoic acid is sourced from PubChem (CID 10463645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).