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

C39H58N4O5 — CID 58265273

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

(2S,5R)-5-amino-2-benzyl-N-[(4R,7S)-2-methyl-7-(1,4-oxazepane-4-carbonyl)-5-oxo-10-(propan-2-ylamino)decan-4-yl]-4-oxo-6-phenylhexanamide (PubChem CID 58265273) has the molecular formula C39H58N4O5 and a molecular weight of 662.92 g/mol. Its IUPAC name is (2S,5R)-5-amino-2-benzyl-N-[(4R,7S)-2-methyl-7-(1,4-oxazepane-4-carbonyl)-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)-2-methyl-7-(1,4-oxazepane-4-carbonyl)-5-oxo-10-(propan-2-ylamino)decan-4-yl]-4-oxo-6-phenylhexanamide
• PubChem CID: 58265273
• Molecular Formula: C39H58N4O5
• Molecular Weight: 662.92 g/mol
• Exact Mass: 662.44
• IUPAC Name: (2S,5R)-5-amino-2-benzyl-N-[(4R,7S)-2-methyl-7-(1,4-oxazepane-4-carbonyl)-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)N1CCCOCC1
• InChI: InChI=1S/C39H58N4O5/c1-28(2)23-35(37(45)26-32(17-11-18-41-29(3)4)39(47)43-19-12-21-48-22-20-43)42-38(46)33(24-30-13-7-5-8-14-30)27-36(44)34(40)25-31-15-9-6-10-16-31/h5-10,13-16,28-29,32-35,41H,11-12,17-27,40H2,1-4H3,(H,42,46)/t32-,33-,34+,35+/m0/s1
• InChIKey: PZVJNMWUTALEKJ-NUXXNWGHSA-N
• XLogP: 4.51
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.92
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
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)-2-methyl-7-(1,4-oxazepane-4-carbonyl)-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)-2-methyl-7-(1,4-oxazepane-4-carbonyl)-5-oxo-10-(propan-2-ylamino)decan-4-yl]-4-oxo-6-phenylhexanamide (CID 58265273) is (2S,5R)-5-amino-2-benzyl-N-[(4R,7S)-2-methyl-7-(1,4-oxazepane-4-carbonyl)-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)-2-methyl-7-(1,4-oxazepane-4-carbonyl)-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)-2-methyl-7-(1,4-oxazepane-4-carbonyl)-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)N1CCCOCC1.

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

The InChIKey is PZVJNMWUTALEKJ-NUXXNWGHSA-N. The full InChI is InChI=1S/C39H58N4O5/c1-28(2)23-35(37(45)26-32(17-11-18-41-29(3)4)39(47)43-19-12-21-48-22-20-43)42-38(46)33(24-30-13-7-5-8-14-30)27-36(44)34(40)25-31-15-9-6-10-16-31/h5-10,13-16,28-29,32-35,41H,11-12,17-27,40H2,1-4H3,(H,42,46)/t32-,33-,34+,35+/m0/s1.

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

(2S,5R)-5-amino-2-benzyl-N-[(4R,7S)-2-methyl-7-(1,4-oxazepane-4-carbonyl)-5-oxo-10-(propan-2-ylamino)decan-4-yl]-4-oxo-6-phenylhexanamide has a molecular weight of 662.92 g/mol, XLogP of 4.51, 20 rotatable bonds, 3 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)-2-methyl-7-(1,4-oxazepane-4-carbonyl)-5-oxo-10-(propan-2-ylamino)decan-4-yl]-4-oxo-6-phenylhexanamide is sourced from PubChem (CID 58265273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).