(2S,5R)-5-amino-2-benzyl-N-[(4R,7S)-7-(1,4-diazepane-1-carbonyl)-2-methyl-5-oxo-10-(propan-2-ylamino)decan-4-yl]-4-oxo-6-phenylhexanamide

C39H59N5O4 — CID 58265354

About (2S,5R)-5-amino-2-benzyl-N-[(4R,7S)-7-(1,4-diazepane-1-carbonyl)-2-methyl-5-oxo-10-(propan-2-ylamino)decan-4-yl]-4-oxo-6-phenylhexanamide

(2S,5R)-5-amino-2-benzyl-N-[(4R,7S)-7-(1,4-diazepane-1-carbonyl)-2-methyl-5-oxo-10-(propan-2-ylamino)decan-4-yl]-4-oxo-6-phenylhexanamide (PubChem CID 58265354) has the molecular formula C39H59N5O4 and a molecular weight of 661.93 g/mol. Its IUPAC name is (2S,5R)-5-amino-2-benzyl-N-[(4R,7S)-7-(1,4-diazepane-1-carbonyl)-2-methyl-5-oxo-10-(propan-2-ylamino)decan-4-yl]-4-oxo-6-phenylhexanamide.

Molecular Properties

• Compound Name: (2S,5R)-5-amino-2-benzyl-N-[(4R,7S)-7-(1,4-diazepane-1-carbonyl)-2-methyl-5-oxo-10-(propan-2-ylamino)decan-4-yl]-4-oxo-6-phenylhexanamide
• PubChem CID: 58265354
• Molecular Formula: C39H59N5O4
• Molecular Weight: 661.93 g/mol
• Exact Mass: 661.46
• IUPAC Name: (2S,5R)-5-amino-2-benzyl-N-[(4R,7S)-7-(1,4-diazepane-1-carbonyl)-2-methyl-5-oxo-10-(propan-2-ylamino)decan-4-yl]-4-oxo-6-phenylhexanamide
• SMILES: CC(C)C[C@@H](NC(=O)[C@H](CC(=O)[C@H](N)Cc1ccccc1)Cc1ccccc1)C(=O)C[C@H](CCCNC(C)C)C(=O)N1CCCNCC1
• InChI: InChI=1S/C39H59N5O4/c1-28(2)23-35(37(46)26-32(17-11-19-42-29(3)4)39(48)44-21-12-18-41-20-22-44)43-38(47)33(24-30-13-7-5-8-14-30)27-36(45)34(40)25-31-15-9-6-10-16-31/h5-10,13-16,28-29,32-35,41-42H,11-12,17-27,40H2,1-4H3,(H,43,47)/t32-,33-,34+,35+/m0/s1
• InChIKey: KULRHMFXHPIJGD-NUXXNWGHSA-N
• XLogP: 4.08
• TPSA: 133.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.93
LogP ≤ 5	4.08
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 (2S,5R)-5-amino-2-benzyl-N-[(4R,7S)-7-(1,4-diazepane-1-carbonyl)-2-methyl-5-oxo-10-(propan-2-ylamino)decan-4-yl]-4-oxo-6-phenylhexanamide?

The IUPAC name of (2S,5R)-5-amino-2-benzyl-N-[(4R,7S)-7-(1,4-diazepane-1-carbonyl)-2-methyl-5-oxo-10-(propan-2-ylamino)decan-4-yl]-4-oxo-6-phenylhexanamide (CID 58265354) is (2S,5R)-5-amino-2-benzyl-N-[(4R,7S)-7-(1,4-diazepane-1-carbonyl)-2-methyl-5-oxo-10-(propan-2-ylamino)decan-4-yl]-4-oxo-6-phenylhexanamide.

What is the SMILES notation for (2S,5R)-5-amino-2-benzyl-N-[(4R,7S)-7-(1,4-diazepane-1-carbonyl)-2-methyl-5-oxo-10-(propan-2-ylamino)decan-4-yl]-4-oxo-6-phenylhexanamide?

The canonical SMILES for (2S,5R)-5-amino-2-benzyl-N-[(4R,7S)-7-(1,4-diazepane-1-carbonyl)-2-methyl-5-oxo-10-(propan-2-ylamino)decan-4-yl]-4-oxo-6-phenylhexanamide is CC(C)C[C@@H](NC(=O)[C@H](CC(=O)[C@H](N)Cc1ccccc1)Cc1ccccc1)C(=O)C[C@H](CCCNC(C)C)C(=O)N1CCCNCC1.

What is the InChIKey of (2S,5R)-5-amino-2-benzyl-N-[(4R,7S)-7-(1,4-diazepane-1-carbonyl)-2-methyl-5-oxo-10-(propan-2-ylamino)decan-4-yl]-4-oxo-6-phenylhexanamide?

The InChIKey is KULRHMFXHPIJGD-NUXXNWGHSA-N. The full InChI is InChI=1S/C39H59N5O4/c1-28(2)23-35(37(46)26-32(17-11-19-42-29(3)4)39(48)44-21-12-18-41-20-22-44)43-38(47)33(24-30-13-7-5-8-14-30)27-36(45)34(40)25-31-15-9-6-10-16-31/h5-10,13-16,28-29,32-35,41-42H,11-12,17-27,40H2,1-4H3,(H,43,47)/t32-,33-,34+,35+/m0/s1.

What are the key properties of (2S,5R)-5-amino-2-benzyl-N-[(4R,7S)-7-(1,4-diazepane-1-carbonyl)-2-methyl-5-oxo-10-(propan-2-ylamino)decan-4-yl]-4-oxo-6-phenylhexanamide?

(2S,5R)-5-amino-2-benzyl-N-[(4R,7S)-7-(1,4-diazepane-1-carbonyl)-2-methyl-5-oxo-10-(propan-2-ylamino)decan-4-yl]-4-oxo-6-phenylhexanamide has a molecular weight of 661.93 g/mol, XLogP of 4.08, 20 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-5-amino-2-benzyl-N-[(4R,7S)-7-(1,4-diazepane-1-carbonyl)-2-methyl-5-oxo-10-(propan-2-ylamino)decan-4-yl]-4-oxo-6-phenylhexanamide is sourced from PubChem (CID 58265354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).