(2S,3aS,7aS)-1-[6-[[[4-(4-aminophenyl)benzoyl]amino]methyl]-4-methyl-2-pyridinyl]-N-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

C32H39N5O3 — CID 177055456

About (2S,3aS,7aS)-1-[6-[[[4-(4-aminophenyl)benzoyl]amino]methyl]-4-methyl-2-pyridinyl]-N-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide

(2S,3aS,7aS)-1-[6-[[[4-(4-aminophenyl)benzoyl]amino]methyl]-4-methyl-2-pyridinyl]-N-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (PubChem CID 177055456) has the molecular formula C32H39N5O3 and a molecular weight of 541.70 g/mol. Its IUPAC name is (2S,3aS,7aS)-1-[6-[[[4-(4-aminophenyl)benzoyl]amino]methyl]-4-methyl-2-pyridinyl]-N-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3aS,7aS)-1-[6-[[[4-(4-aminophenyl)benzoyl]amino]methyl]-4-methyl-2-pyridinyl]-N-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
• PubChem CID: 177055456
• Molecular Formula: C32H39N5O3
• Molecular Weight: 541.70 g/mol
• Exact Mass: 541.31
• IUPAC Name: (2S,3aS,7aS)-1-[6-[[[4-(4-aminophenyl)benzoyl]amino]methyl]-4-methyl-2-pyridinyl]-N-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
• SMILES: COCCNC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1c1cc(C)cc(CNC(=O)c2ccc(-c3ccc(N)cc3)cc2)n1
• InChI: InChI=1S/C32H39N5O3/c1-21-17-27(20-35-31(38)24-9-7-22(8-10-24)23-11-13-26(33)14-12-23)36-30(18-21)37-28-6-4-3-5-25(28)19-29(37)32(39)34-15-16-40-2/h7-14,17-18,25,28-29H,3-6,15-16,19-20,33H2,1-2H3,(H,34,39)(H,35,38)/t25-,28-,29-/m0/s1
• InChIKey: HZQCHKDSEKELJK-FMYROPPKSA-N
• XLogP: 4.47
• TPSA: 109.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.70
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aS)-1-[6-[[[4-(4-aminophenyl)benzoyl]amino]methyl]-4-methyl-2-pyridinyl]-N-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?

The IUPAC name of (2S,3aS,7aS)-1-[6-[[[4-(4-aminophenyl)benzoyl]amino]methyl]-4-methyl-2-pyridinyl]-N-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide (CID 177055456) is (2S,3aS,7aS)-1-[6-[[[4-(4-aminophenyl)benzoyl]amino]methyl]-4-methyl-2-pyridinyl]-N-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide.

What is the SMILES notation for (2S,3aS,7aS)-1-[6-[[[4-(4-aminophenyl)benzoyl]amino]methyl]-4-methyl-2-pyridinyl]-N-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?

The canonical SMILES for (2S,3aS,7aS)-1-[6-[[[4-(4-aminophenyl)benzoyl]amino]methyl]-4-methyl-2-pyridinyl]-N-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is COCCNC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1c1cc(C)cc(CNC(=O)c2ccc(-c3ccc(N)cc3)cc2)n1.

What is the InChIKey of (2S,3aS,7aS)-1-[6-[[[4-(4-aminophenyl)benzoyl]amino]methyl]-4-methyl-2-pyridinyl]-N-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?

The InChIKey is HZQCHKDSEKELJK-FMYROPPKSA-N. The full InChI is InChI=1S/C32H39N5O3/c1-21-17-27(20-35-31(38)24-9-7-22(8-10-24)23-11-13-26(33)14-12-23)36-30(18-21)37-28-6-4-3-5-25(28)19-29(37)32(39)34-15-16-40-2/h7-14,17-18,25,28-29H,3-6,15-16,19-20,33H2,1-2H3,(H,34,39)(H,35,38)/t25-,28-,29-/m0/s1.

What are the key properties of (2S,3aS,7aS)-1-[6-[[[4-(4-aminophenyl)benzoyl]amino]methyl]-4-methyl-2-pyridinyl]-N-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide?

(2S,3aS,7aS)-1-[6-[[[4-(4-aminophenyl)benzoyl]amino]methyl]-4-methyl-2-pyridinyl]-N-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide has a molecular weight of 541.70 g/mol, XLogP of 4.47, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3aS,7aS)-1-[6-[[[4-(4-aminophenyl)benzoyl]amino]methyl]-4-methyl-2-pyridinyl]-N-(2-methoxyethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide is sourced from PubChem (CID 177055456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).