(4R,7S,10S,13S,22S,25S,28S,31R)-31-amino-13-benzyl-10,25,28-tris[(1R)-1-hydroxyethyl]-22-(1H-imidazol-5-ylmethyl)-19-(1H-indol-3-ylmethyl)-7-(2-methylpropyl)-6,9,12,15,18,21,24,27,30-nonaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29-nonazacyclodotriacontane-4-carboxylic acid

C52H71N13O14S2 — CID 172653414

About (4R,7S,10S,13S,22S,25S,28S,31R)-31-amino-13-benzyl-10,25,28-tris[(1R)-1-hydroxyethyl]-22-(1H-imidazol-5-ylmethyl)-19-(1H-indol-3-ylmethyl)-7-(2-methylpropyl)-6,9,12,15,18,21,24,27,30-nonaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29-nonazacyclodotriacontane-4-carboxylic acid

(4R,7S,10S,13S,22S,25S,28S,31R)-31-amino-13-benzyl-10,25,28-tris[(1R)-1-hydroxyethyl]-22-(1H-imidazol-5-ylmethyl)-19-(1H-indol-3-ylmethyl)-7-(2-methylpropyl)-6,9,12,15,18,21,24,27,30-nonaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29-nonazacyclodotriacontane-4-carboxylic acid (PubChem CID 172653414) has the molecular formula C52H71N13O14S2 and a molecular weight of 1166.35 g/mol. Its IUPAC name is (4R,7S,10S,13S,22S,25S,28S,31R)-31-amino-13-benzyl-10,25,28-tris[(1R)-1-hydroxyethyl]-22-(1H-imidazol-5-ylmethyl)-19-(1H-indol-3-ylmethyl)-7-(2-methylpropyl)-6,9,12,15,18,21,24,27,30-nonaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29-nonazacyclodotriacontane-4-carboxylic acid.

Molecular Properties

• Compound Name: (4R,7S,10S,13S,22S,25S,28S,31R)-31-amino-13-benzyl-10,25,28-tris[(1R)-1-hydroxyethyl]-22-(1H-imidazol-5-ylmethyl)-19-(1H-indol-3-ylmethyl)-7-(2-methylpropyl)-6,9,12,15,18,21,24,27,30-nonaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29-nonazacyclodotriacontane-4-carboxylic acid
• PubChem CID: 172653414
• Molecular Formula: C52H71N13O14S2
• Molecular Weight: 1166.35 g/mol
• Exact Mass: 1165.47
• IUPAC Name: (4R,7S,10S,13S,22S,25S,28S,31R)-31-amino-13-benzyl-10,25,28-tris[(1R)-1-hydroxyethyl]-22-(1H-imidazol-5-ylmethyl)-19-(1H-indol-3-ylmethyl)-7-(2-methylpropyl)-6,9,12,15,18,21,24,27,30-nonaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29-nonazacyclodotriacontane-4-carboxylic acid
• SMILES: CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC1=O
• InChI: InChI=1S/C52H71N13O14S2/c1-25(2)15-35-46(72)62-39(52(78)79)23-81-80-22-33(53)44(70)63-43(28(5)68)51(77)65-42(27(4)67)50(76)61-38(18-31-20-54-24-57-31)47(73)59-37(17-30-19-55-34-14-10-9-13-32(30)34)45(71)56-21-40(69)58-36(16-29-11-7-6-8-12-29)48(74)64-41(26(3)66)49(75)60-35/h6-14,19-20,24-28,33,35-39,41-43,55,66-68H,15-18,21-23,53H2,1-5H3,(H,54,57)(H,56,71)(H,58,69)(H,59,73)(H,60,75)(H,61,76)(H,62,72)(H,63,70)(H,64,74)(H,65,77)(H,78,79)/t26-,27-,28-,33+,35+,36+,37?,38+,39+,41+,42+,43+/m1/s1
• InChIKey: YAJDFZGRPZQVJN-RSPGZMABSA-N
• XLogP: -3.09
• TPSA: 430.38 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1166.35
LogP ≤ 5	-3.09
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,7S,10S,13S,22S,25S,28S,31R)-31-amino-13-benzyl-10,25,28-tris[(1R)-1-hydroxyethyl]-22-(1H-imidazol-5-ylmethyl)-19-(1H-indol-3-ylmethyl)-7-(2-methylpropyl)-6,9,12,15,18,21,24,27,30-nonaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29-nonazacyclodotriacontane-4-carboxylic acid?

The IUPAC name of (4R,7S,10S,13S,22S,25S,28S,31R)-31-amino-13-benzyl-10,25,28-tris[(1R)-1-hydroxyethyl]-22-(1H-imidazol-5-ylmethyl)-19-(1H-indol-3-ylmethyl)-7-(2-methylpropyl)-6,9,12,15,18,21,24,27,30-nonaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29-nonazacyclodotriacontane-4-carboxylic acid (CID 172653414) is (4R,7S,10S,13S,22S,25S,28S,31R)-31-amino-13-benzyl-10,25,28-tris[(1R)-1-hydroxyethyl]-22-(1H-imidazol-5-ylmethyl)-19-(1H-indol-3-ylmethyl)-7-(2-methylpropyl)-6,9,12,15,18,21,24,27,30-nonaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29-nonazacyclodotriacontane-4-carboxylic acid.

What is the SMILES notation for (4R,7S,10S,13S,22S,25S,28S,31R)-31-amino-13-benzyl-10,25,28-tris[(1R)-1-hydroxyethyl]-22-(1H-imidazol-5-ylmethyl)-19-(1H-indol-3-ylmethyl)-7-(2-methylpropyl)-6,9,12,15,18,21,24,27,30-nonaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29-nonazacyclodotriacontane-4-carboxylic acid?

The canonical SMILES for (4R,7S,10S,13S,22S,25S,28S,31R)-31-amino-13-benzyl-10,25,28-tris[(1R)-1-hydroxyethyl]-22-(1H-imidazol-5-ylmethyl)-19-(1H-indol-3-ylmethyl)-7-(2-methylpropyl)-6,9,12,15,18,21,24,27,30-nonaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29-nonazacyclodotriacontane-4-carboxylic acid is CC(C)C[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)O)NC1=O.

What is the InChIKey of (4R,7S,10S,13S,22S,25S,28S,31R)-31-amino-13-benzyl-10,25,28-tris[(1R)-1-hydroxyethyl]-22-(1H-imidazol-5-ylmethyl)-19-(1H-indol-3-ylmethyl)-7-(2-methylpropyl)-6,9,12,15,18,21,24,27,30-nonaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29-nonazacyclodotriacontane-4-carboxylic acid?

The InChIKey is YAJDFZGRPZQVJN-RSPGZMABSA-N. The full InChI is InChI=1S/C52H71N13O14S2/c1-25(2)15-35-46(72)62-39(52(78)79)23-81-80-22-33(53)44(70)63-43(28(5)68)51(77)65-42(27(4)67)50(76)61-38(18-31-20-54-24-57-31)47(73)59-37(17-30-19-55-34-14-10-9-13-32(30)34)45(71)56-21-40(69)58-36(16-29-11-7-6-8-12-29)48(74)64-41(26(3)66)49(75)60-35/h6-14,19-20,24-28,33,35-39,41-43,55,66-68H,15-18,21-23,53H2,1-5H3,(H,54,57)(H,56,71)(H,58,69)(H,59,73)(H,60,75)(H,61,76)(H,62,72)(H,63,70)(H,64,74)(H,65,77)(H,78,79)/t26-,27-,28-,33+,35+,36+,37?,38+,39+,41+,42+,43+/m1/s1.

What are the key properties of (4R,7S,10S,13S,22S,25S,28S,31R)-31-amino-13-benzyl-10,25,28-tris[(1R)-1-hydroxyethyl]-22-(1H-imidazol-5-ylmethyl)-19-(1H-indol-3-ylmethyl)-7-(2-methylpropyl)-6,9,12,15,18,21,24,27,30-nonaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29-nonazacyclodotriacontane-4-carboxylic acid?

(4R,7S,10S,13S,22S,25S,28S,31R)-31-amino-13-benzyl-10,25,28-tris[(1R)-1-hydroxyethyl]-22-(1H-imidazol-5-ylmethyl)-19-(1H-indol-3-ylmethyl)-7-(2-methylpropyl)-6,9,12,15,18,21,24,27,30-nonaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29-nonazacyclodotriacontane-4-carboxylic acid has a molecular weight of 1166.35 g/mol, XLogP of -3.09, 12 rotatable bonds, 16 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,10S,13S,22S,25S,28S,31R)-31-amino-13-benzyl-10,25,28-tris[(1R)-1-hydroxyethyl]-22-(1H-imidazol-5-ylmethyl)-19-(1H-indol-3-ylmethyl)-7-(2-methylpropyl)-6,9,12,15,18,21,24,27,30-nonaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29-nonazacyclodotriacontane-4-carboxylic acid is sourced from PubChem (CID 172653414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).