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

C32H56N4O6 — CID 22874069

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

N-[(2S,4S,5S,7S)-4-amino-7-[[(2S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide (PubChem CID 22874069) 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-[[(2S)-1-amino-3-methyl-1-oxopentan-2-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-[[(2S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide
• PubChem CID: 22874069
• Molecular Formula: C32H56N4O6
• Molecular Weight: 592.82 g/mol
• Exact Mass: 592.42
• IUPAC Name: N-[(2S,4S,5S,7S)-4-amino-7-[[(2S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide
• SMILES: CCC(C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@@H](N)C[C@H](CNC(=O)c1ccccc1OCCCCOC)C(C)C)C(C)C)C(N)=O
• InChI: InChI=1S/C32H56N4O6/c1-8-22(6)29(30(34)38)36-32(40)25(21(4)5)18-27(37)26(33)17-23(20(2)3)19-35-31(39)24-13-9-10-14-28(24)42-16-12-11-15-41-7/h9-10,13-14,20-23,25-27,29,37H,8,11-12,15-19,33H2,1-7H3,(H2,34,38)(H,35,39)(H,36,40)/t22?,23-,25+,26+,27+,29+/m1/s1
• InChIKey: DUWDSDGBJCRMNJ-UBRCZVOTSA-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-[[(2S)-1-amino-3-methyl-1-oxopentan-2-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-[[(2S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide (CID 22874069) is N-[(2S,4S,5S,7S)-4-amino-7-[[(2S)-1-amino-3-methyl-1-oxopentan-2-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-[[(2S)-1-amino-3-methyl-1-oxopentan-2-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-[[(2S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide is CCC(C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@@H](N)C[C@H](CNC(=O)c1ccccc1OCCCCOC)C(C)C)C(C)C)C(N)=O.

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

The InChIKey is DUWDSDGBJCRMNJ-UBRCZVOTSA-N. The full InChI is InChI=1S/C32H56N4O6/c1-8-22(6)29(30(34)38)36-32(40)25(21(4)5)18-27(37)26(33)17-23(20(2)3)19-35-31(39)24-13-9-10-14-28(24)42-16-12-11-15-41-7/h9-10,13-14,20-23,25-27,29,37H,8,11-12,15-19,33H2,1-7H3,(H2,34,38)(H,35,39)(H,36,40)/t22?,23-,25+,26+,27+,29+/m1/s1.

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

N-[(2S,4S,5S,7S)-4-amino-7-[[(2S)-1-amino-3-methyl-1-oxopentan-2-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-[[(2S)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-2-(4-methoxybutoxy)benzamide is sourced from PubChem (CID 22874069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).