4-[[(2S,4S,5S,7S)-4-amino-7-(butylcarbamoyl)-5-hydroxy-8-methyl-2-propan-2-ylnonyl]carbamoyl]-3-(4-methoxybutoxy)benzoic acid

C31H53N3O7 — CID 67715707

About 4-[[(2S,4S,5S,7S)-4-amino-7-(butylcarbamoyl)-5-hydroxy-8-methyl-2-propan-2-ylnonyl]carbamoyl]-3-(4-methoxybutoxy)benzoic acid

4-[[(2S,4S,5S,7S)-4-amino-7-(butylcarbamoyl)-5-hydroxy-8-methyl-2-propan-2-ylnonyl]carbamoyl]-3-(4-methoxybutoxy)benzoic acid (PubChem CID 67715707) has the molecular formula C31H53N3O7 and a molecular weight of 579.78 g/mol. Its IUPAC name is 4-[[(2S,4S,5S,7S)-4-amino-7-(butylcarbamoyl)-5-hydroxy-8-methyl-2-propan-2-ylnonyl]carbamoyl]-3-(4-methoxybutoxy)benzoic acid.

Molecular Properties

• Compound Name: 4-[[(2S,4S,5S,7S)-4-amino-7-(butylcarbamoyl)-5-hydroxy-8-methyl-2-propan-2-ylnonyl]carbamoyl]-3-(4-methoxybutoxy)benzoic acid
• PubChem CID: 67715707
• Molecular Formula: C31H53N3O7
• Molecular Weight: 579.78 g/mol
• Exact Mass: 579.39
• IUPAC Name: 4-[[(2S,4S,5S,7S)-4-amino-7-(butylcarbamoyl)-5-hydroxy-8-methyl-2-propan-2-ylnonyl]carbamoyl]-3-(4-methoxybutoxy)benzoic acid
• SMILES: CCCCNC(=O)[C@@H](C[C@H](O)[C@@H](N)C[C@H](CNC(=O)c1ccc(C(=O)O)cc1OCCCCOC)C(C)C)C(C)C
• InChI: InChI=1S/C31H53N3O7/c1-7-8-13-33-30(37)25(21(4)5)18-27(35)26(32)16-23(20(2)3)19-34-29(36)24-12-11-22(31(38)39)17-28(24)41-15-10-9-14-40-6/h11-12,17,20-21,23,25-27,35H,7-10,13-16,18-19,32H2,1-6H3,(H,33,37)(H,34,36)(H,38,39)/t23-,25+,26+,27+/m1/s1
• InChIKey: NSRSIKJHRAAJFZ-BDGPUAICSA-N
• XLogP: 3.85
• TPSA: 160.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.78
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4S,5S,7S)-4-amino-7-(butylcarbamoyl)-5-hydroxy-8-methyl-2-propan-2-ylnonyl]carbamoyl]-3-(4-methoxybutoxy)benzoic acid?

The IUPAC name of 4-[[(2S,4S,5S,7S)-4-amino-7-(butylcarbamoyl)-5-hydroxy-8-methyl-2-propan-2-ylnonyl]carbamoyl]-3-(4-methoxybutoxy)benzoic acid (CID 67715707) is 4-[[(2S,4S,5S,7S)-4-amino-7-(butylcarbamoyl)-5-hydroxy-8-methyl-2-propan-2-ylnonyl]carbamoyl]-3-(4-methoxybutoxy)benzoic acid.

What is the SMILES notation for 4-[[(2S,4S,5S,7S)-4-amino-7-(butylcarbamoyl)-5-hydroxy-8-methyl-2-propan-2-ylnonyl]carbamoyl]-3-(4-methoxybutoxy)benzoic acid?

The canonical SMILES for 4-[[(2S,4S,5S,7S)-4-amino-7-(butylcarbamoyl)-5-hydroxy-8-methyl-2-propan-2-ylnonyl]carbamoyl]-3-(4-methoxybutoxy)benzoic acid is CCCCNC(=O)[C@@H](C[C@H](O)[C@@H](N)C[C@H](CNC(=O)c1ccc(C(=O)O)cc1OCCCCOC)C(C)C)C(C)C.

What is the InChIKey of 4-[[(2S,4S,5S,7S)-4-amino-7-(butylcarbamoyl)-5-hydroxy-8-methyl-2-propan-2-ylnonyl]carbamoyl]-3-(4-methoxybutoxy)benzoic acid?

The InChIKey is NSRSIKJHRAAJFZ-BDGPUAICSA-N. The full InChI is InChI=1S/C31H53N3O7/c1-7-8-13-33-30(37)25(21(4)5)18-27(35)26(32)16-23(20(2)3)19-34-29(36)24-12-11-22(31(38)39)17-28(24)41-15-10-9-14-40-6/h11-12,17,20-21,23,25-27,35H,7-10,13-16,18-19,32H2,1-6H3,(H,33,37)(H,34,36)(H,38,39)/t23-,25+,26+,27+/m1/s1.

What are the key properties of 4-[[(2S,4S,5S,7S)-4-amino-7-(butylcarbamoyl)-5-hydroxy-8-methyl-2-propan-2-ylnonyl]carbamoyl]-3-(4-methoxybutoxy)benzoic acid?

4-[[(2S,4S,5S,7S)-4-amino-7-(butylcarbamoyl)-5-hydroxy-8-methyl-2-propan-2-ylnonyl]carbamoyl]-3-(4-methoxybutoxy)benzoic acid has a molecular weight of 579.78 g/mol, XLogP of 3.85, 21 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S,4S,5S,7S)-4-amino-7-(butylcarbamoyl)-5-hydroxy-8-methyl-2-propan-2-ylnonyl]carbamoyl]-3-(4-methoxybutoxy)benzoic acid is sourced from PubChem (CID 67715707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).