(4S)-N-[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-2-oxoethyl]-3-[[3-cyano-2-[(2-phenylacetyl)amino]propanoyl]amino]-4-methyl-2-oxohexanamide

C34H38N6O6 — CID 138470824

About (4S)-N-[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-2-oxoethyl]-3-[[3-cyano-2-[(2-phenylacetyl)amino]propanoyl]amino]-4-methyl-2-oxohexanamide

(4S)-N-[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-2-oxoethyl]-3-[[3-cyano-2-[(2-phenylacetyl)amino]propanoyl]amino]-4-methyl-2-oxohexanamide (PubChem CID 138470824) has the molecular formula C34H38N6O6 and a molecular weight of 626.71 g/mol. Its IUPAC name is (4S)-N-[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-2-oxoethyl]-3-[[3-cyano-2-[(2-phenylacetyl)amino]propanoyl]amino]-4-methyl-2-oxohexanamide.

Molecular Properties

• Compound Name: (4S)-N-[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-2-oxoethyl]-3-[[3-cyano-2-[(2-phenylacetyl)amino]propanoyl]amino]-4-methyl-2-oxohexanamide
• PubChem CID: 138470824
• Molecular Formula: C34H38N6O6
• Molecular Weight: 626.71 g/mol
• Exact Mass: 626.29
• IUPAC Name: (4S)-N-[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-2-oxoethyl]-3-[[3-cyano-2-[(2-phenylacetyl)amino]propanoyl]amino]-4-methyl-2-oxohexanamide
• SMILES: CC[C@H](C)C(NC(=O)C(CC#N)NC(=O)Cc1ccccc1)C(=O)C(=O)NCC(=O)NC(Cc1ccc2ccccc2c1)C(N)=O
• InChI: InChI=1S/C34H38N6O6/c1-3-21(2)30(40-33(45)26(15-16-35)38-28(41)19-22-9-5-4-6-10-22)31(43)34(46)37-20-29(42)39-27(32(36)44)18-23-13-14-24-11-7-8-12-25(24)17-23/h4-14,17,21,26-27,30H,3,15,18-20H2,1-2H3,(H2,36,44)(H,37,46)(H,38,41)(H,39,42)(H,40,45)/t21-,26?,27?,30?/m0/s1
• InChIKey: LUVAHSUHJJVYHK-ULRARNRBSA-N
• XLogP: 1.21
• TPSA: 200.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.71
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-2-oxoethyl]-3-[[3-cyano-2-[(2-phenylacetyl)amino]propanoyl]amino]-4-methyl-2-oxohexanamide?

The IUPAC name of (4S)-N-[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-2-oxoethyl]-3-[[3-cyano-2-[(2-phenylacetyl)amino]propanoyl]amino]-4-methyl-2-oxohexanamide (CID 138470824) is (4S)-N-[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-2-oxoethyl]-3-[[3-cyano-2-[(2-phenylacetyl)amino]propanoyl]amino]-4-methyl-2-oxohexanamide.

What is the SMILES notation for (4S)-N-[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-2-oxoethyl]-3-[[3-cyano-2-[(2-phenylacetyl)amino]propanoyl]amino]-4-methyl-2-oxohexanamide?

The canonical SMILES for (4S)-N-[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-2-oxoethyl]-3-[[3-cyano-2-[(2-phenylacetyl)amino]propanoyl]amino]-4-methyl-2-oxohexanamide is CC[C@H](C)C(NC(=O)C(CC#N)NC(=O)Cc1ccccc1)C(=O)C(=O)NCC(=O)NC(Cc1ccc2ccccc2c1)C(N)=O.

What is the InChIKey of (4S)-N-[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-2-oxoethyl]-3-[[3-cyano-2-[(2-phenylacetyl)amino]propanoyl]amino]-4-methyl-2-oxohexanamide?

The InChIKey is LUVAHSUHJJVYHK-ULRARNRBSA-N. The full InChI is InChI=1S/C34H38N6O6/c1-3-21(2)30(40-33(45)26(15-16-35)38-28(41)19-22-9-5-4-6-10-22)31(43)34(46)37-20-29(42)39-27(32(36)44)18-23-13-14-24-11-7-8-12-25(24)17-23/h4-14,17,21,26-27,30H,3,15,18-20H2,1-2H3,(H2,36,44)(H,37,46)(H,38,41)(H,39,42)(H,40,45)/t21-,26?,27?,30?/m0/s1.

What are the key properties of (4S)-N-[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-2-oxoethyl]-3-[[3-cyano-2-[(2-phenylacetyl)amino]propanoyl]amino]-4-methyl-2-oxohexanamide?

(4S)-N-[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-2-oxoethyl]-3-[[3-cyano-2-[(2-phenylacetyl)amino]propanoyl]amino]-4-methyl-2-oxohexanamide has a molecular weight of 626.71 g/mol, XLogP of 1.21, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-N-[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-2-oxoethyl]-3-[[3-cyano-2-[(2-phenylacetyl)amino]propanoyl]amino]-4-methyl-2-oxohexanamide is sourced from PubChem (CID 138470824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).