N-[(2S,4S,5S,7S)-4-amino-7-[[(3R)-1-amino-4-methyl-1-oxopentan-3-yl]carbamoyl]-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide

C32H56N4O6 — CID 22874067

About N-[(2S,4S,5S,7S)-4-amino-7-[[(3R)-1-amino-4-methyl-1-oxopentan-3-yl]carbamoyl]-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide

N-[(2S,4S,5S,7S)-4-amino-7-[[(3R)-1-amino-4-methyl-1-oxopentan-3-yl]carbamoyl]-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide (PubChem CID 22874067) has the molecular formula C32H56N4O6 and a molecular weight of 592.82 g/mol. Its IUPAC name is N-[(2S,4S,5S,7S)-4-amino-7-[[(3R)-1-amino-4-methyl-1-oxopentan-3-yl]carbamoyl]-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide.

Molecular Properties

• Compound Name: N-[(2S,4S,5S,7S)-4-amino-7-[[(3R)-1-amino-4-methyl-1-oxopentan-3-yl]carbamoyl]-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide
• PubChem CID: 22874067
• Molecular Formula: C32H56N4O6
• Molecular Weight: 592.82 g/mol
• Exact Mass: 592.42
• IUPAC Name: N-[(2S,4S,5S,7S)-4-amino-7-[[(3R)-1-amino-4-methyl-1-oxopentan-3-yl]carbamoyl]-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide
• SMILES: COCCCCOc1ccccc1C(=O)NC[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)N[C@H](CC(N)=O)C(C)C)C(C)C)C(C)C
• InChI: InChI=1S/C32H56N4O6/c1-20(2)23(19-35-31(39)24-12-8-9-13-29(24)42-15-11-10-14-41-7)16-26(33)28(37)17-25(21(3)4)32(40)36-27(22(5)6)18-30(34)38/h8-9,12-13,20-23,25-28,37H,10-11,14-19,33H2,1-7H3,(H2,34,38)(H,35,39)(H,36,40)/t23-,25+,26+,27-,28+/m1/s1
• InChIKey: ZYQMSRNRJXHHPJ-IDQMCBRQSA-N
• XLogP: 3.25
• TPSA: 166.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.82
LogP ≤ 5	3.25
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 N-[(2S,4S,5S,7S)-4-amino-7-[[(3R)-1-amino-4-methyl-1-oxopentan-3-yl]carbamoyl]-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide?

The IUPAC name of N-[(2S,4S,5S,7S)-4-amino-7-[[(3R)-1-amino-4-methyl-1-oxopentan-3-yl]carbamoyl]-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide (CID 22874067) is N-[(2S,4S,5S,7S)-4-amino-7-[[(3R)-1-amino-4-methyl-1-oxopentan-3-yl]carbamoyl]-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide.

What is the SMILES notation for N-[(2S,4S,5S,7S)-4-amino-7-[[(3R)-1-amino-4-methyl-1-oxopentan-3-yl]carbamoyl]-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide?

The canonical SMILES for N-[(2S,4S,5S,7S)-4-amino-7-[[(3R)-1-amino-4-methyl-1-oxopentan-3-yl]carbamoyl]-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide is COCCCCOc1ccccc1C(=O)NC[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)N[C@H](CC(N)=O)C(C)C)C(C)C)C(C)C.

What is the InChIKey of N-[(2S,4S,5S,7S)-4-amino-7-[[(3R)-1-amino-4-methyl-1-oxopentan-3-yl]carbamoyl]-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide?

The InChIKey is ZYQMSRNRJXHHPJ-IDQMCBRQSA-N. The full InChI is InChI=1S/C32H56N4O6/c1-20(2)23(19-35-31(39)24-12-8-9-13-29(24)42-15-11-10-14-41-7)16-26(33)28(37)17-25(21(3)4)32(40)36-27(22(5)6)18-30(34)38/h8-9,12-13,20-23,25-28,37H,10-11,14-19,33H2,1-7H3,(H2,34,38)(H,35,39)(H,36,40)/t23-,25+,26+,27-,28+/m1/s1.

What are the key properties of N-[(2S,4S,5S,7S)-4-amino-7-[[(3R)-1-amino-4-methyl-1-oxopentan-3-yl]carbamoyl]-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide?

N-[(2S,4S,5S,7S)-4-amino-7-[[(3R)-1-amino-4-methyl-1-oxopentan-3-yl]carbamoyl]-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide has a molecular weight of 592.82 g/mol, XLogP of 3.25, 21 rotatable bonds, 5 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-[[(3R)-1-amino-4-methyl-1-oxopentan-3-yl]carbamoyl]-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide is sourced from PubChem (CID 22874067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).