N-[(2S,4S,5S,7S)-4-amino-5-hydroxy-8-methyl-7-(2-morpholin-4-ylethylcarbamoyl)-2-propan-2-ylnonyl]-3-(4-methoxybutoxy)pyridine-2-carboxamide

C31H55N5O6 — CID 10461102

About N-[(2S,4S,5S,7S)-4-amino-5-hydroxy-8-methyl-7-(2-morpholin-4-ylethylcarbamoyl)-2-propan-2-ylnonyl]-3-(4-methoxybutoxy)pyridine-2-carboxamide

N-[(2S,4S,5S,7S)-4-amino-5-hydroxy-8-methyl-7-(2-morpholin-4-ylethylcarbamoyl)-2-propan-2-ylnonyl]-3-(4-methoxybutoxy)pyridine-2-carboxamide (PubChem CID 10461102) has the molecular formula C31H55N5O6 and a molecular weight of 593.81 g/mol. Its IUPAC name is N-[(2S,4S,5S,7S)-4-amino-5-hydroxy-8-methyl-7-(2-morpholin-4-ylethylcarbamoyl)-2-propan-2-ylnonyl]-3-(4-methoxybutoxy)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,4S,5S,7S)-4-amino-5-hydroxy-8-methyl-7-(2-morpholin-4-ylethylcarbamoyl)-2-propan-2-ylnonyl]-3-(4-methoxybutoxy)pyridine-2-carboxamide
• PubChem CID: 10461102
• Molecular Formula: C31H55N5O6
• Molecular Weight: 593.81 g/mol
• Exact Mass: 593.42
• IUPAC Name: N-[(2S,4S,5S,7S)-4-amino-5-hydroxy-8-methyl-7-(2-morpholin-4-ylethylcarbamoyl)-2-propan-2-ylnonyl]-3-(4-methoxybutoxy)pyridine-2-carboxamide
• SMILES: COCCCCOc1cccnc1C(=O)NC[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCCN1CCOCC1)C(C)C)C(C)C
• InChI: InChI=1S/C31H55N5O6/c1-22(2)24(21-35-31(39)29-28(9-8-10-33-29)42-16-7-6-15-40-5)19-26(32)27(37)20-25(23(3)4)30(38)34-11-12-36-13-17-41-18-14-36/h8-10,22-27,37H,6-7,11-21,32H2,1-5H3,(H,34,38)(H,35,39)/t24-,25+,26+,27+/m1/s1
• InChIKey: DHEGREFQTRRYPB-WKAQUBQDSA-N
• XLogP: 2.08
• TPSA: 148.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.81
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4S,5S,7S)-4-amino-5-hydroxy-8-methyl-7-(2-morpholin-4-ylethylcarbamoyl)-2-propan-2-ylnonyl]-3-(4-methoxybutoxy)pyridine-2-carboxamide?

The IUPAC name of N-[(2S,4S,5S,7S)-4-amino-5-hydroxy-8-methyl-7-(2-morpholin-4-ylethylcarbamoyl)-2-propan-2-ylnonyl]-3-(4-methoxybutoxy)pyridine-2-carboxamide (CID 10461102) is N-[(2S,4S,5S,7S)-4-amino-5-hydroxy-8-methyl-7-(2-morpholin-4-ylethylcarbamoyl)-2-propan-2-ylnonyl]-3-(4-methoxybutoxy)pyridine-2-carboxamide.

What is the SMILES notation for N-[(2S,4S,5S,7S)-4-amino-5-hydroxy-8-methyl-7-(2-morpholin-4-ylethylcarbamoyl)-2-propan-2-ylnonyl]-3-(4-methoxybutoxy)pyridine-2-carboxamide?

The canonical SMILES for N-[(2S,4S,5S,7S)-4-amino-5-hydroxy-8-methyl-7-(2-morpholin-4-ylethylcarbamoyl)-2-propan-2-ylnonyl]-3-(4-methoxybutoxy)pyridine-2-carboxamide is COCCCCOc1cccnc1C(=O)NC[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCCN1CCOCC1)C(C)C)C(C)C.

What is the InChIKey of N-[(2S,4S,5S,7S)-4-amino-5-hydroxy-8-methyl-7-(2-morpholin-4-ylethylcarbamoyl)-2-propan-2-ylnonyl]-3-(4-methoxybutoxy)pyridine-2-carboxamide?

The InChIKey is DHEGREFQTRRYPB-WKAQUBQDSA-N. The full InChI is InChI=1S/C31H55N5O6/c1-22(2)24(21-35-31(39)29-28(9-8-10-33-29)42-16-7-6-15-40-5)19-26(32)27(37)20-25(23(3)4)30(38)34-11-12-36-13-17-41-18-14-36/h8-10,22-27,37H,6-7,11-21,32H2,1-5H3,(H,34,38)(H,35,39)/t24-,25+,26+,27+/m1/s1.

What are the key properties of N-[(2S,4S,5S,7S)-4-amino-5-hydroxy-8-methyl-7-(2-morpholin-4-ylethylcarbamoyl)-2-propan-2-ylnonyl]-3-(4-methoxybutoxy)pyridine-2-carboxamide?

N-[(2S,4S,5S,7S)-4-amino-5-hydroxy-8-methyl-7-(2-morpholin-4-ylethylcarbamoyl)-2-propan-2-ylnonyl]-3-(4-methoxybutoxy)pyridine-2-carboxamide has a molecular weight of 593.81 g/mol, XLogP of 2.08, 20 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,4S,5S,7S)-4-amino-5-hydroxy-8-methyl-7-(2-morpholin-4-ylethylcarbamoyl)-2-propan-2-ylnonyl]-3-(4-methoxybutoxy)pyridine-2-carboxamide is sourced from PubChem (CID 10461102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).