N-[4-[[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-4-methyl-2-[[2-(4-phenylphenyl)acetyl]amino]pentanamide

C39H43N5O6 — CID 138470487

About N-[4-[[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-4-methyl-2-[[2-(4-phenylphenyl)acetyl]amino]pentanamide

N-[4-[[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-4-methyl-2-[[2-(4-phenylphenyl)acetyl]amino]pentanamide (PubChem CID 138470487) has the molecular formula C39H43N5O6 and a molecular weight of 677.80 g/mol. Its IUPAC name is N-[4-[[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-4-methyl-2-[[2-(4-phenylphenyl)acetyl]amino]pentanamide.

Molecular Properties

• Compound Name: N-[4-[[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-4-methyl-2-[[2-(4-phenylphenyl)acetyl]amino]pentanamide
• PubChem CID: 138470487
• Molecular Formula: C39H43N5O6
• Molecular Weight: 677.80 g/mol
• Exact Mass: 677.32
• IUPAC Name: N-[4-[[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-4-methyl-2-[[2-(4-phenylphenyl)acetyl]amino]pentanamide
• SMILES: CC(C)CC(NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)NC(C)C(=O)C(=O)NCC(=O)NC(Cc1ccc2ccccc2c1)C(N)=O
• InChI: InChI=1S/C39H43N5O6/c1-24(2)19-33(44-34(45)22-26-13-16-30(17-14-26)28-9-5-4-6-10-28)38(49)42-25(3)36(47)39(50)41-23-35(46)43-32(37(40)48)21-27-15-18-29-11-7-8-12-31(29)20-27/h4-18,20,24-25,32-33H,19,21-23H2,1-3H3,(H2,40,48)(H,41,50)(H,42,49)(H,43,46)(H,44,45)
• InChIKey: JCSSETFWGHTZMP-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 176.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	677.80
LogP ≤ 5	2.98
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-[4-[[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-4-methyl-2-[[2-(4-phenylphenyl)acetyl]amino]pentanamide?

The IUPAC name of N-[4-[[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-4-methyl-2-[[2-(4-phenylphenyl)acetyl]amino]pentanamide (CID 138470487) is N-[4-[[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-4-methyl-2-[[2-(4-phenylphenyl)acetyl]amino]pentanamide.

What is the SMILES notation for N-[4-[[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-4-methyl-2-[[2-(4-phenylphenyl)acetyl]amino]pentanamide?

The canonical SMILES for N-[4-[[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-4-methyl-2-[[2-(4-phenylphenyl)acetyl]amino]pentanamide is CC(C)CC(NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)NC(C)C(=O)C(=O)NCC(=O)NC(Cc1ccc2ccccc2c1)C(N)=O.

What is the InChIKey of N-[4-[[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-4-methyl-2-[[2-(4-phenylphenyl)acetyl]amino]pentanamide?

The InChIKey is JCSSETFWGHTZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43N5O6/c1-24(2)19-33(44-34(45)22-26-13-16-30(17-14-26)28-9-5-4-6-10-28)38(49)42-25(3)36(47)39(50)41-23-35(46)43-32(37(40)48)21-27-15-18-29-11-7-8-12-31(29)20-27/h4-18,20,24-25,32-33H,19,21-23H2,1-3H3,(H2,40,48)(H,41,50)(H,42,49)(H,43,46)(H,44,45).

What are the key properties of N-[4-[[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-4-methyl-2-[[2-(4-phenylphenyl)acetyl]amino]pentanamide?

N-[4-[[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-4-methyl-2-[[2-(4-phenylphenyl)acetyl]amino]pentanamide has a molecular weight of 677.80 g/mol, XLogP of 2.98, 16 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-[(1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl)amino]-2-oxoethyl]amino]-3,4-dioxobutan-2-yl]-4-methyl-2-[[2-(4-phenylphenyl)acetyl]amino]pentanamide is sourced from PubChem (CID 138470487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).