(2S)-N-[6-amino-1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide

C32H39N5O4 — CID 146257276

About (2S)-N-[6-amino-1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide

(2S)-N-[6-amino-1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide (PubChem CID 146257276) has the molecular formula C32H39N5O4 and a molecular weight of 557.70 g/mol. Its IUPAC name is (2S)-N-[6-amino-1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[6-amino-1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide
• PubChem CID: 146257276
• Molecular Formula: C32H39N5O4
• Molecular Weight: 557.70 g/mol
• Exact Mass: 557.30
• IUPAC Name: (2S)-N-[6-amino-1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide
• SMILES: NCCCCC(NC(=O)[C@@H]1CCCN1C(=O)Cc1cccc2ccccc12)C(=O)NC(Cc1ccccc1)C(N)=O
• InChI: InChI=1S/C32H39N5O4/c33-18-7-6-16-26(31(40)36-27(30(34)39)20-22-10-2-1-3-11-22)35-32(41)28-17-9-19-37(28)29(38)21-24-14-8-13-23-12-4-5-15-25(23)24/h1-5,8,10-15,26-28H,6-7,9,16-21,33H2,(H2,34,39)(H,35,41)(H,36,40)/t26?,27?,28-/m0/s1
• InChIKey: IQTYAIDQWVICRK-LADMEODRSA-N
• XLogP: 2.20
• TPSA: 147.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.70
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[6-amino-1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[6-amino-1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide (CID 146257276) is (2S)-N-[6-amino-1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[6-amino-1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[6-amino-1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide is NCCCCC(NC(=O)[C@@H]1CCCN1C(=O)Cc1cccc2ccccc12)C(=O)NC(Cc1ccccc1)C(N)=O.

What is the InChIKey of (2S)-N-[6-amino-1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide?

The InChIKey is IQTYAIDQWVICRK-LADMEODRSA-N. The full InChI is InChI=1S/C32H39N5O4/c33-18-7-6-16-26(31(40)36-27(30(34)39)20-22-10-2-1-3-11-22)35-32(41)28-17-9-19-37(28)29(38)21-24-14-8-13-23-12-4-5-15-25(23)24/h1-5,8,10-15,26-28H,6-7,9,16-21,33H2,(H2,34,39)(H,35,41)(H,36,40)/t26?,27?,28-/m0/s1.

What are the key properties of (2S)-N-[6-amino-1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide?

(2S)-N-[6-amino-1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide has a molecular weight of 557.70 g/mol, XLogP of 2.20, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[6-amino-1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 146257276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).