N-[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-2-oxoethyl]-3-[[3,3-dimethyl-2-[(2-phenylacetyl)amino]butanoyl]amino]-4-methyl-2-oxohexanamide

C36H45N5O6 — CID 138470607

About N-[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-2-oxoethyl]-3-[[3,3-dimethyl-2-[(2-phenylacetyl)amino]butanoyl]amino]-4-methyl-2-oxohexanamide

N-[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-2-oxoethyl]-3-[[3,3-dimethyl-2-[(2-phenylacetyl)amino]butanoyl]amino]-4-methyl-2-oxohexanamide (PubChem CID 138470607) has the molecular formula C36H45N5O6 and a molecular weight of 643.79 g/mol. Its IUPAC name is N-[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-2-oxoethyl]-3-[[3,3-dimethyl-2-[(2-phenylacetyl)amino]butanoyl]amino]-4-methyl-2-oxohexanamide.

Molecular Properties

• Compound Name: N-[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-2-oxoethyl]-3-[[3,3-dimethyl-2-[(2-phenylacetyl)amino]butanoyl]amino]-4-methyl-2-oxohexanamide
• PubChem CID: 138470607
• Molecular Formula: C36H45N5O6
• Molecular Weight: 643.79 g/mol
• Exact Mass: 643.34
• IUPAC Name: N-[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-2-oxoethyl]-3-[[3,3-dimethyl-2-[(2-phenylacetyl)amino]butanoyl]amino]-4-methyl-2-oxohexanamide
• SMILES: CCC(C)C(NC(=O)C(NC(=O)Cc1ccccc1)C(C)(C)C)C(=O)C(=O)NCC(=O)NC(Cc1ccc2ccccc2c1)C(N)=O
• InChI: InChI=1S/C36H45N5O6/c1-6-22(2)30(41-35(47)32(36(3,4)5)40-28(42)20-23-12-8-7-9-13-23)31(44)34(46)38-21-29(43)39-27(33(37)45)19-24-16-17-25-14-10-11-15-26(25)18-24/h7-18,22,27,30,32H,6,19-21H2,1-5H3,(H2,37,45)(H,38,46)(H,39,43)(H,40,42)(H,41,47)
• InChIKey: YZYSSCLNFPTKBS-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 176.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.79
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-2-oxoethyl]-3-[[3,3-dimethyl-2-[(2-phenylacetyl)amino]butanoyl]amino]-4-methyl-2-oxohexanamide (CID 138470607) is N-[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-2-oxoethyl]-3-[[3,3-dimethyl-2-[(2-phenylacetyl)amino]butanoyl]amino]-4-methyl-2-oxohexanamide.

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

The canonical SMILES for N-[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-2-oxoethyl]-3-[[3,3-dimethyl-2-[(2-phenylacetyl)amino]butanoyl]amino]-4-methyl-2-oxohexanamide is CCC(C)C(NC(=O)C(NC(=O)Cc1ccccc1)C(C)(C)C)C(=O)C(=O)NCC(=O)NC(Cc1ccc2ccccc2c1)C(N)=O.

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

The InChIKey is YZYSSCLNFPTKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N5O6/c1-6-22(2)30(41-35(47)32(36(3,4)5)40-28(42)20-23-12-8-7-9-13-23)31(44)34(46)38-21-29(43)39-27(33(37)45)19-24-16-17-25-14-10-11-15-26(25)18-24/h7-18,22,27,30,32H,6,19-21H2,1-5H3,(H2,37,45)(H,38,46)(H,39,43)(H,40,42)(H,41,47).

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

N-[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-2-oxoethyl]-3-[[3,3-dimethyl-2-[(2-phenylacetyl)amino]butanoyl]amino]-4-methyl-2-oxohexanamide has a molecular weight of 643.79 g/mol, XLogP of 2.34, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-2-oxoethyl]-3-[[3,3-dimethyl-2-[(2-phenylacetyl)amino]butanoyl]amino]-4-methyl-2-oxohexanamide is sourced from PubChem (CID 138470607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).