(6R,9R,12S,15S,18S,21R)-21-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-15-(4-aminobutyl)-9-[(4-chlorophenyl)methyl]-12-[(4-hydroxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-8,11,14,17,20-pentaoxo-1,7,13,16,19,24,25-heptazabicyclo[21.2.1]hexacosa-23(26),24-diene-6-carboxamide

C57H72ClN13O9S — CID 167639875

About (6R,9R,12S,15S,18S,21R)-21-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-15-(4-aminobutyl)-9-[(4-chlorophenyl)methyl]-12-[(4-hydroxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-8,11,14,17,20-pentaoxo-1,7,13,16,19,24,25-heptazabicyclo[21.2.1]hexacosa-23(26),24-diene-6-carboxamide

(6R,9R,12S,15S,18S,21R)-21-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-15-(4-aminobutyl)-9-[(4-chlorophenyl)methyl]-12-[(4-hydroxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-8,11,14,17,20-pentaoxo-1,7,13,16,19,24,25-heptazabicyclo[21.2.1]hexacosa-23(26),24-diene-6-carboxamide (PubChem CID 167639875) has the molecular formula C57H72ClN13O9S and a molecular weight of 1150.80 g/mol. Its IUPAC name is (6R,9R,12S,15S,18S,21R)-21-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-15-(4-aminobutyl)-9-[(4-chlorophenyl)methyl]-12-[(4-hydroxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-8,11,14,17,20-pentaoxo-1,7,13,16,19,24,25-heptazabicyclo[21.2.1]hexacosa-23(26),24-diene-6-carboxamide.

Molecular Properties

• Compound Name: (6R,9R,12S,15S,18S,21R)-21-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-15-(4-aminobutyl)-9-[(4-chlorophenyl)methyl]-12-[(4-hydroxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-8,11,14,17,20-pentaoxo-1,7,13,16,19,24,25-heptazabicyclo[21.2.1]hexacosa-23(26),24-diene-6-carboxamide
• PubChem CID: 167639875
• Molecular Formula: C57H72ClN13O9S
• Molecular Weight: 1150.80 g/mol
• Exact Mass: 1149.50
• IUPAC Name: (6R,9R,12S,15S,18S,21R)-21-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-15-(4-aminobutyl)-9-[(4-chlorophenyl)methyl]-12-[(4-hydroxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-8,11,14,17,20-pentaoxo-1,7,13,16,19,24,25-heptazabicyclo[21.2.1]hexacosa-23(26),24-diene-6-carboxamide
• SMILES: NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)Cc2cn(nn2)CCCC[C@H](C(N)=O)NC(=O)[C@H](Cc2ccc(Cl)cc2)CC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
• InChI: InChI=1S/C57H72ClN13O9S/c58-37-19-15-33(16-20-37)25-35-28-48(73)44(26-34-17-21-39(72)22-18-34)65-54(77)43(12-5-7-23-59)64-55(78)45(27-36-30-61-41-10-2-1-9-40(36)41)66-56(79)46(62-50(74)14-4-3-13-49-51-47(32-81-49)67-57(80)68-51)29-38-31-71(70-69-38)24-8-6-11-42(52(60)75)63-53(35)76/h1-2,9-10,15-22,30-31,35,42-47,49,51,61,72H,3-8,11-14,23-29,32,59H2,(H2,60,75)(H,62,74)(H,63,76)(H,64,78)(H,65,77)(H,66,79)(H2,67,68,80)/t35-,42-,43+,44+,45+,46-,47+,49+,51+/m1/s1
• InChIKey: RLWUXMZEWPSGRI-XIPNDGJOSA-N
• XLogP: 2.91
• TPSA: 339.54 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1150.80
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R,9R,12S,15S,18S,21R)-21-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-15-(4-aminobutyl)-9-[(4-chlorophenyl)methyl]-12-[(4-hydroxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-8,11,14,17,20-pentaoxo-1,7,13,16,19,24,25-heptazabicyclo[21.2.1]hexacosa-23(26),24-diene-6-carboxamide?

The IUPAC name of (6R,9R,12S,15S,18S,21R)-21-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-15-(4-aminobutyl)-9-[(4-chlorophenyl)methyl]-12-[(4-hydroxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-8,11,14,17,20-pentaoxo-1,7,13,16,19,24,25-heptazabicyclo[21.2.1]hexacosa-23(26),24-diene-6-carboxamide (CID 167639875) is (6R,9R,12S,15S,18S,21R)-21-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-15-(4-aminobutyl)-9-[(4-chlorophenyl)methyl]-12-[(4-hydroxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-8,11,14,17,20-pentaoxo-1,7,13,16,19,24,25-heptazabicyclo[21.2.1]hexacosa-23(26),24-diene-6-carboxamide.

What is the SMILES notation for (6R,9R,12S,15S,18S,21R)-21-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-15-(4-aminobutyl)-9-[(4-chlorophenyl)methyl]-12-[(4-hydroxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-8,11,14,17,20-pentaoxo-1,7,13,16,19,24,25-heptazabicyclo[21.2.1]hexacosa-23(26),24-diene-6-carboxamide?

The canonical SMILES for (6R,9R,12S,15S,18S,21R)-21-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-15-(4-aminobutyl)-9-[(4-chlorophenyl)methyl]-12-[(4-hydroxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-8,11,14,17,20-pentaoxo-1,7,13,16,19,24,25-heptazabicyclo[21.2.1]hexacosa-23(26),24-diene-6-carboxamide is NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)Cc2cn(nn2)CCCC[C@H](C(N)=O)NC(=O)[C@H](Cc2ccc(Cl)cc2)CC(=O)[C@H](Cc2ccc(O)cc2)NC1=O.

What is the InChIKey of (6R,9R,12S,15S,18S,21R)-21-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-15-(4-aminobutyl)-9-[(4-chlorophenyl)methyl]-12-[(4-hydroxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-8,11,14,17,20-pentaoxo-1,7,13,16,19,24,25-heptazabicyclo[21.2.1]hexacosa-23(26),24-diene-6-carboxamide?

The InChIKey is RLWUXMZEWPSGRI-XIPNDGJOSA-N. The full InChI is InChI=1S/C57H72ClN13O9S/c58-37-19-15-33(16-20-37)25-35-28-48(73)44(26-34-17-21-39(72)22-18-34)65-54(77)43(12-5-7-23-59)64-55(78)45(27-36-30-61-41-10-2-1-9-40(36)41)66-56(79)46(62-50(74)14-4-3-13-49-51-47(32-81-49)67-57(80)68-51)29-38-31-71(70-69-38)24-8-6-11-42(52(60)75)63-53(35)76/h1-2,9-10,15-22,30-31,35,42-47,49,51,61,72H,3-8,11-14,23-29,32,59H2,(H2,60,75)(H,62,74)(H,63,76)(H,64,78)(H,65,77)(H,66,79)(H2,67,68,80)/t35-,42-,43+,44+,45+,46-,47+,49+,51+/m1/s1.

What are the key properties of (6R,9R,12S,15S,18S,21R)-21-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-15-(4-aminobutyl)-9-[(4-chlorophenyl)methyl]-12-[(4-hydroxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-8,11,14,17,20-pentaoxo-1,7,13,16,19,24,25-heptazabicyclo[21.2.1]hexacosa-23(26),24-diene-6-carboxamide?

(6R,9R,12S,15S,18S,21R)-21-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-15-(4-aminobutyl)-9-[(4-chlorophenyl)methyl]-12-[(4-hydroxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-8,11,14,17,20-pentaoxo-1,7,13,16,19,24,25-heptazabicyclo[21.2.1]hexacosa-23(26),24-diene-6-carboxamide has a molecular weight of 1150.80 g/mol, XLogP of 2.91, 17 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,9R,12S,15S,18S,21R)-21-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-15-(4-aminobutyl)-9-[(4-chlorophenyl)methyl]-12-[(4-hydroxyphenyl)methyl]-18-(1H-indol-3-ylmethyl)-8,11,14,17,20-pentaoxo-1,7,13,16,19,24,25-heptazabicyclo[21.2.1]hexacosa-23(26),24-diene-6-carboxamide is sourced from PubChem (CID 167639875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).