N-[(2S,4S,5S,7S)-4-amino-7-(butylcarbamoyl)-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-4-methoxy-3-(3-methoxypropoxy)benzamide

C30H53N3O6 — CID 10099099

About N-[(2S,4S,5S,7S)-4-amino-7-(butylcarbamoyl)-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-4-methoxy-3-(3-methoxypropoxy)benzamide

N-[(2S,4S,5S,7S)-4-amino-7-(butylcarbamoyl)-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-4-methoxy-3-(3-methoxypropoxy)benzamide (PubChem CID 10099099) has the molecular formula C30H53N3O6 and a molecular weight of 551.77 g/mol. Its IUPAC name is N-[(2S,4S,5S,7S)-4-amino-7-(butylcarbamoyl)-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-4-methoxy-3-(3-methoxypropoxy)benzamide.

Molecular Properties

• Compound Name: N-[(2S,4S,5S,7S)-4-amino-7-(butylcarbamoyl)-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-4-methoxy-3-(3-methoxypropoxy)benzamide
• PubChem CID: 10099099
• Molecular Formula: C30H53N3O6
• Molecular Weight: 551.77 g/mol
• Exact Mass: 551.39
• IUPAC Name: N-[(2S,4S,5S,7S)-4-amino-7-(butylcarbamoyl)-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-4-methoxy-3-(3-methoxypropoxy)benzamide
• SMILES: CCCCNC(=O)C(C[C@H](O)[C@@H](N)C[C@H](CNC(=O)c1ccc(OC)c(OCCCOC)c1)C(C)C)C(C)C
• InChI: InChI=1S/C30H53N3O6/c1-8-9-13-32-30(36)24(21(4)5)18-26(34)25(31)16-23(20(2)3)19-33-29(35)22-11-12-27(38-7)28(17-22)39-15-10-14-37-6/h11-12,17,20-21,23-26,34H,8-10,13-16,18-19,31H2,1-7H3,(H,32,36)(H,33,35)/t23-,24?,25+,26+/m1/s1
• InChIKey: BFBMAECVLUVWGX-WLXDULSJSA-N
• XLogP: 3.77
• TPSA: 132.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.77
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	4
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 N-[(2S,4S,5S,7S)-4-amino-7-(butylcarbamoyl)-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-4-methoxy-3-(3-methoxypropoxy)benzamide?

The IUPAC name of N-[(2S,4S,5S,7S)-4-amino-7-(butylcarbamoyl)-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-4-methoxy-3-(3-methoxypropoxy)benzamide (CID 10099099) is N-[(2S,4S,5S,7S)-4-amino-7-(butylcarbamoyl)-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-4-methoxy-3-(3-methoxypropoxy)benzamide.

What is the SMILES notation for N-[(2S,4S,5S,7S)-4-amino-7-(butylcarbamoyl)-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-4-methoxy-3-(3-methoxypropoxy)benzamide?

The canonical SMILES for N-[(2S,4S,5S,7S)-4-amino-7-(butylcarbamoyl)-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-4-methoxy-3-(3-methoxypropoxy)benzamide is CCCCNC(=O)C(C[C@H](O)[C@@H](N)C[C@H](CNC(=O)c1ccc(OC)c(OCCCOC)c1)C(C)C)C(C)C.

What is the InChIKey of N-[(2S,4S,5S,7S)-4-amino-7-(butylcarbamoyl)-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-4-methoxy-3-(3-methoxypropoxy)benzamide?

The InChIKey is BFBMAECVLUVWGX-WLXDULSJSA-N. The full InChI is InChI=1S/C30H53N3O6/c1-8-9-13-32-30(36)24(21(4)5)18-26(34)25(31)16-23(20(2)3)19-33-29(35)22-11-12-27(38-7)28(17-22)39-15-10-14-37-6/h11-12,17,20-21,23-26,34H,8-10,13-16,18-19,31H2,1-7H3,(H,32,36)(H,33,35)/t23-,24?,25+,26+/m1/s1.

What are the key properties of N-[(2S,4S,5S,7S)-4-amino-7-(butylcarbamoyl)-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-4-methoxy-3-(3-methoxypropoxy)benzamide?

N-[(2S,4S,5S,7S)-4-amino-7-(butylcarbamoyl)-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-4-methoxy-3-(3-methoxypropoxy)benzamide has a molecular weight of 551.77 g/mol, XLogP of 3.77, 20 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,4S,5S,7S)-4-amino-7-(butylcarbamoyl)-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-4-methoxy-3-(3-methoxypropoxy)benzamide is sourced from PubChem (CID 10099099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).