(4S)-N-[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-2-oxoethyl]-4-methyl-3-[[4-methyl-2-[(2-pyridin-2-ylacetyl)amino]pentanoyl]amino]-2-oxohexanamide

C35H44N6O6 — CID 138470818

About (4S)-N-[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-2-oxoethyl]-4-methyl-3-[[4-methyl-2-[(2-pyridin-2-ylacetyl)amino]pentanoyl]amino]-2-oxohexanamide

(4S)-N-[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-2-oxoethyl]-4-methyl-3-[[4-methyl-2-[(2-pyridin-2-ylacetyl)amino]pentanoyl]amino]-2-oxohexanamide (PubChem CID 138470818) has the molecular formula C35H44N6O6 and a molecular weight of 644.77 g/mol. Its IUPAC name is (4S)-N-[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-2-oxoethyl]-4-methyl-3-[[4-methyl-2-[(2-pyridin-2-ylacetyl)amino]pentanoyl]amino]-2-oxohexanamide.

Molecular Properties

• Compound Name: (4S)-N-[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-2-oxoethyl]-4-methyl-3-[[4-methyl-2-[(2-pyridin-2-ylacetyl)amino]pentanoyl]amino]-2-oxohexanamide
• PubChem CID: 138470818
• Molecular Formula: C35H44N6O6
• Molecular Weight: 644.77 g/mol
• Exact Mass: 644.33
• IUPAC Name: (4S)-N-[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-2-oxoethyl]-4-methyl-3-[[4-methyl-2-[(2-pyridin-2-ylacetyl)amino]pentanoyl]amino]-2-oxohexanamide
• SMILES: CC[C@H](C)C(NC(=O)C(CC(C)C)NC(=O)Cc1ccccn1)C(=O)C(=O)NCC(=O)NC(Cc1ccc2ccccc2c1)C(N)=O
• InChI: InChI=1S/C35H44N6O6/c1-5-22(4)31(41-34(46)28(16-21(2)3)40-29(42)19-26-12-8-9-15-37-26)32(44)35(47)38-20-30(43)39-27(33(36)45)18-23-13-14-24-10-6-7-11-25(24)17-23/h6-15,17,21-22,27-28,31H,5,16,18-20H2,1-4H3,(H2,36,45)(H,38,47)(H,39,43)(H,40,42)(H,41,46)/t22-,27?,28?,31?/m0/s1
• InChIKey: RFLNMSIDAVGFPJ-MSLMFDISSA-N
• XLogP: 1.74
• TPSA: 189.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.77
LogP ≤ 5	1.74
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]-4-methyl-3-[[4-methyl-2-[(2-pyridin-2-ylacetyl)amino]pentanoyl]amino]-2-oxohexanamide?

The IUPAC name of (4S)-N-[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-2-oxoethyl]-4-methyl-3-[[4-methyl-2-[(2-pyridin-2-ylacetyl)amino]pentanoyl]amino]-2-oxohexanamide (CID 138470818) is (4S)-N-[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-2-oxoethyl]-4-methyl-3-[[4-methyl-2-[(2-pyridin-2-ylacetyl)amino]pentanoyl]amino]-2-oxohexanamide.

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

The canonical SMILES for (4S)-N-[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-2-oxoethyl]-4-methyl-3-[[4-methyl-2-[(2-pyridin-2-ylacetyl)amino]pentanoyl]amino]-2-oxohexanamide is CC[C@H](C)C(NC(=O)C(CC(C)C)NC(=O)Cc1ccccn1)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]-4-methyl-3-[[4-methyl-2-[(2-pyridin-2-ylacetyl)amino]pentanoyl]amino]-2-oxohexanamide?

The InChIKey is RFLNMSIDAVGFPJ-MSLMFDISSA-N. The full InChI is InChI=1S/C35H44N6O6/c1-5-22(4)31(41-34(46)28(16-21(2)3)40-29(42)19-26-12-8-9-15-37-26)32(44)35(47)38-20-30(43)39-27(33(36)45)18-23-13-14-24-10-6-7-11-25(24)17-23/h6-15,17,21-22,27-28,31H,5,16,18-20H2,1-4H3,(H2,36,45)(H,38,47)(H,39,43)(H,40,42)(H,41,46)/t22-,27?,28?,31?/m0/s1.

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

(4S)-N-[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-2-oxoethyl]-4-methyl-3-[[4-methyl-2-[(2-pyridin-2-ylacetyl)amino]pentanoyl]amino]-2-oxohexanamide has a molecular weight of 644.77 g/mol, XLogP of 1.74, 17 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]-4-methyl-3-[[4-methyl-2-[(2-pyridin-2-ylacetyl)amino]pentanoyl]amino]-2-oxohexanamide is sourced from PubChem (CID 138470818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).