N-[(2R,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-7-methyl-8-oxo-2-propan-2-yloctyl]-1-(2-methoxypropyl)indole-3-carboxamide

C29H48N4O4 — CID 57212348

About N-[(2R,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-7-methyl-8-oxo-2-propan-2-yloctyl]-1-(2-methoxypropyl)indole-3-carboxamide

N-[(2R,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-7-methyl-8-oxo-2-propan-2-yloctyl]-1-(2-methoxypropyl)indole-3-carboxamide (PubChem CID 57212348) has the molecular formula C29H48N4O4 and a molecular weight of 516.73 g/mol. Its IUPAC name is N-[(2R,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-7-methyl-8-oxo-2-propan-2-yloctyl]-1-(2-methoxypropyl)indole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2R,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-7-methyl-8-oxo-2-propan-2-yloctyl]-1-(2-methoxypropyl)indole-3-carboxamide
• PubChem CID: 57212348
• Molecular Formula: C29H48N4O4
• Molecular Weight: 516.73 g/mol
• Exact Mass: 516.37
• IUPAC Name: N-[(2R,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-7-methyl-8-oxo-2-propan-2-yloctyl]-1-(2-methoxypropyl)indole-3-carboxamide
• SMILES: CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@@H](CNC(=O)c1cn(CC(C)OC)c2ccccc12)C(C)C
• InChI: InChI=1S/C29H48N4O4/c1-7-8-13-31-28(35)20(4)14-27(34)25(30)15-22(19(2)3)16-32-29(36)24-18-33(17-21(5)37-6)26-12-10-9-11-23(24)26/h9-12,18-22,25,27,34H,7-8,13-17,30H2,1-6H3,(H,31,35)(H,32,36)/t20-,21?,22+,25+,27+/m1/s1
• InChIKey: WUDIPZGCQXKDQH-DRLXIHPMSA-N
• XLogP: 3.70
• TPSA: 118.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.73
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-7-methyl-8-oxo-2-propan-2-yloctyl]-1-(2-methoxypropyl)indole-3-carboxamide?

The IUPAC name of N-[(2R,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-7-methyl-8-oxo-2-propan-2-yloctyl]-1-(2-methoxypropyl)indole-3-carboxamide (CID 57212348) is N-[(2R,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-7-methyl-8-oxo-2-propan-2-yloctyl]-1-(2-methoxypropyl)indole-3-carboxamide.

What is the SMILES notation for N-[(2R,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-7-methyl-8-oxo-2-propan-2-yloctyl]-1-(2-methoxypropyl)indole-3-carboxamide?

The canonical SMILES for N-[(2R,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-7-methyl-8-oxo-2-propan-2-yloctyl]-1-(2-methoxypropyl)indole-3-carboxamide is CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@@H](CNC(=O)c1cn(CC(C)OC)c2ccccc12)C(C)C.

What is the InChIKey of N-[(2R,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-7-methyl-8-oxo-2-propan-2-yloctyl]-1-(2-methoxypropyl)indole-3-carboxamide?

The InChIKey is WUDIPZGCQXKDQH-DRLXIHPMSA-N. The full InChI is InChI=1S/C29H48N4O4/c1-7-8-13-31-28(35)20(4)14-27(34)25(30)15-22(19(2)3)16-32-29(36)24-18-33(17-21(5)37-6)26-12-10-9-11-23(24)26/h9-12,18-22,25,27,34H,7-8,13-17,30H2,1-6H3,(H,31,35)(H,32,36)/t20-,21?,22+,25+,27+/m1/s1.

What are the key properties of N-[(2R,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-7-methyl-8-oxo-2-propan-2-yloctyl]-1-(2-methoxypropyl)indole-3-carboxamide?

N-[(2R,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-7-methyl-8-oxo-2-propan-2-yloctyl]-1-(2-methoxypropyl)indole-3-carboxamide has a molecular weight of 516.73 g/mol, XLogP of 3.70, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-7-methyl-8-oxo-2-propan-2-yloctyl]-1-(2-methoxypropyl)indole-3-carboxamide is sourced from PubChem (CID 57212348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).