(3R,9S,17S,20S,23S)-9-[[(2S)-2-acetamidohexanoyl]amino]-20-(1H-indol-3-ylmethyl)-6,6-dimethyl-3-(naphthalen-2-ylmethyl)-2,5,8,11,19,22-hexaoxo-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide

C51H66N10O9 — CID 16724127

About (3R,9S,17S,20S,23S)-9-[[(2S)-2-acetamidohexanoyl]amino]-20-(1H-indol-3-ylmethyl)-6,6-dimethyl-3-(naphthalen-2-ylmethyl)-2,5,8,11,19,22-hexaoxo-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide

(3R,9S,17S,20S,23S)-9-[[(2S)-2-acetamidohexanoyl]amino]-20-(1H-indol-3-ylmethyl)-6,6-dimethyl-3-(naphthalen-2-ylmethyl)-2,5,8,11,19,22-hexaoxo-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide (PubChem CID 16724127) has the molecular formula C51H66N10O9 and a molecular weight of 963.15 g/mol. Its IUPAC name is (3R,9S,17S,20S,23S)-9-[[(2S)-2-acetamidohexanoyl]amino]-20-(1H-indol-3-ylmethyl)-6,6-dimethyl-3-(naphthalen-2-ylmethyl)-2,5,8,11,19,22-hexaoxo-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide.

Molecular Properties

• Compound Name: (3R,9S,17S,20S,23S)-9-[[(2S)-2-acetamidohexanoyl]amino]-20-(1H-indol-3-ylmethyl)-6,6-dimethyl-3-(naphthalen-2-ylmethyl)-2,5,8,11,19,22-hexaoxo-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide
• PubChem CID: 16724127
• Molecular Formula: C51H66N10O9
• Molecular Weight: 963.15 g/mol
• Exact Mass: 962.50
• IUPAC Name: (3R,9S,17S,20S,23S)-9-[[(2S)-2-acetamidohexanoyl]amino]-20-(1H-indol-3-ylmethyl)-6,6-dimethyl-3-(naphthalen-2-ylmethyl)-2,5,8,11,19,22-hexaoxo-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide
• SMILES: CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)C(C)(C)NC1=O
• InChI: InChI=1S/C51H66N10O9/c1-5-6-17-38(55-30(2)62)45(65)57-40-28-43(63)53-23-12-11-19-37(44(52)64)56-46(66)39(27-34-29-54-36-18-10-9-16-35(34)36)58-48(68)42-20-13-24-61(42)49(69)41(59-50(70)51(3,4)60-47(40)67)26-31-21-22-32-14-7-8-15-33(32)25-31/h7-10,14-16,18,21-22,25,29,37-42,54H,5-6,11-13,17,19-20,23-24,26-28H2,1-4H3,(H2,52,64)(H,53,63)(H,55,62)(H,56,66)(H,57,65)(H,58,68)(H,59,70)(H,60,67)/t37-,38-,39-,40-,41+,42-/m0/s1
• InChIKey: KHQRDMGAXLLKCF-IDUOUHNJSA-N
• XLogP: 1.80
• TPSA: 282.89 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	963.15
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R,9S,17S,20S,23S)-9-[[(2S)-2-acetamidohexanoyl]amino]-20-(1H-indol-3-ylmethyl)-6,6-dimethyl-3-(naphthalen-2-ylmethyl)-2,5,8,11,19,22-hexaoxo-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide?

The IUPAC name of (3R,9S,17S,20S,23S)-9-[[(2S)-2-acetamidohexanoyl]amino]-20-(1H-indol-3-ylmethyl)-6,6-dimethyl-3-(naphthalen-2-ylmethyl)-2,5,8,11,19,22-hexaoxo-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide (CID 16724127) is (3R,9S,17S,20S,23S)-9-[[(2S)-2-acetamidohexanoyl]amino]-20-(1H-indol-3-ylmethyl)-6,6-dimethyl-3-(naphthalen-2-ylmethyl)-2,5,8,11,19,22-hexaoxo-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide.

What is the SMILES notation for (3R,9S,17S,20S,23S)-9-[[(2S)-2-acetamidohexanoyl]amino]-20-(1H-indol-3-ylmethyl)-6,6-dimethyl-3-(naphthalen-2-ylmethyl)-2,5,8,11,19,22-hexaoxo-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide?

The canonical SMILES for (3R,9S,17S,20S,23S)-9-[[(2S)-2-acetamidohexanoyl]amino]-20-(1H-indol-3-ylmethyl)-6,6-dimethyl-3-(naphthalen-2-ylmethyl)-2,5,8,11,19,22-hexaoxo-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide is CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)C(C)(C)NC1=O.

What is the InChIKey of (3R,9S,17S,20S,23S)-9-[[(2S)-2-acetamidohexanoyl]amino]-20-(1H-indol-3-ylmethyl)-6,6-dimethyl-3-(naphthalen-2-ylmethyl)-2,5,8,11,19,22-hexaoxo-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide?

The InChIKey is KHQRDMGAXLLKCF-IDUOUHNJSA-N. The full InChI is InChI=1S/C51H66N10O9/c1-5-6-17-38(55-30(2)62)45(65)57-40-28-43(63)53-23-12-11-19-37(44(52)64)56-46(66)39(27-34-29-54-36-18-10-9-16-35(34)36)58-48(68)42-20-13-24-61(42)49(69)41(59-50(70)51(3,4)60-47(40)67)26-31-21-22-32-14-7-8-15-33(32)25-31/h7-10,14-16,18,21-22,25,29,37-42,54H,5-6,11-13,17,19-20,23-24,26-28H2,1-4H3,(H2,52,64)(H,53,63)(H,55,62)(H,56,66)(H,57,65)(H,58,68)(H,59,70)(H,60,67)/t37-,38-,39-,40-,41+,42-/m0/s1.

What are the key properties of (3R,9S,17S,20S,23S)-9-[[(2S)-2-acetamidohexanoyl]amino]-20-(1H-indol-3-ylmethyl)-6,6-dimethyl-3-(naphthalen-2-ylmethyl)-2,5,8,11,19,22-hexaoxo-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide?

(3R,9S,17S,20S,23S)-9-[[(2S)-2-acetamidohexanoyl]amino]-20-(1H-indol-3-ylmethyl)-6,6-dimethyl-3-(naphthalen-2-ylmethyl)-2,5,8,11,19,22-hexaoxo-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide has a molecular weight of 963.15 g/mol, XLogP of 1.80, 11 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,9S,17S,20S,23S)-9-[[(2S)-2-acetamidohexanoyl]amino]-20-(1H-indol-3-ylmethyl)-6,6-dimethyl-3-(naphthalen-2-ylmethyl)-2,5,8,11,19,22-hexaoxo-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide is sourced from PubChem (CID 16724127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).