(2S)-2-(benzylcarbamoylamino)-N-[(3S)-1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide

C28H38N4O6 — CID 156831751

About (2S)-2-(benzylcarbamoylamino)-N-[(3S)-1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide

(2S)-2-(benzylcarbamoylamino)-N-[(3S)-1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide (PubChem CID 156831751) has the molecular formula C28H38N4O6 and a molecular weight of 526.63 g/mol. Its IUPAC name is (2S)-2-(benzylcarbamoylamino)-N-[(3S)-1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-2-(benzylcarbamoylamino)-N-[(3S)-1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide
• PubChem CID: 156831751
• Molecular Formula: C28H38N4O6
• Molecular Weight: 526.63 g/mol
• Exact Mass: 526.28
• IUPAC Name: (2S)-2-(benzylcarbamoylamino)-N-[(3S)-1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide
• SMILES: CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NCc1ccccc1)C(=O)C(=O)NCc1cc(OC)cc(OC)c1
• InChI: InChI=1S/C28H38N4O6/c1-6-23(25(33)27(35)29-17-20-13-21(37-4)15-22(14-20)38-5)31-26(34)24(12-18(2)3)32-28(36)30-16-19-10-8-7-9-11-19/h7-11,13-15,18,23-24H,6,12,16-17H2,1-5H3,(H,29,35)(H,31,34)(H2,30,32,36)/t23-,24-/m0/s1
• InChIKey: ZCJHOBVVHIFTDE-ZEQRLZLVSA-N
• XLogP: 2.70
• TPSA: 134.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.63
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	4
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 (2S)-2-(benzylcarbamoylamino)-N-[(3S)-1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide?

The IUPAC name of (2S)-2-(benzylcarbamoylamino)-N-[(3S)-1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide (CID 156831751) is (2S)-2-(benzylcarbamoylamino)-N-[(3S)-1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide.

What is the SMILES notation for (2S)-2-(benzylcarbamoylamino)-N-[(3S)-1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide?

The canonical SMILES for (2S)-2-(benzylcarbamoylamino)-N-[(3S)-1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide is CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NCc1ccccc1)C(=O)C(=O)NCc1cc(OC)cc(OC)c1.

What is the InChIKey of (2S)-2-(benzylcarbamoylamino)-N-[(3S)-1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide?

The InChIKey is ZCJHOBVVHIFTDE-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H38N4O6/c1-6-23(25(33)27(35)29-17-20-13-21(37-4)15-22(14-20)38-5)31-26(34)24(12-18(2)3)32-28(36)30-16-19-10-8-7-9-11-19/h7-11,13-15,18,23-24H,6,12,16-17H2,1-5H3,(H,29,35)(H,31,34)(H2,30,32,36)/t23-,24-/m0/s1.

What are the key properties of (2S)-2-(benzylcarbamoylamino)-N-[(3S)-1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide?

(2S)-2-(benzylcarbamoylamino)-N-[(3S)-1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide has a molecular weight of 526.63 g/mol, XLogP of 2.70, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(benzylcarbamoylamino)-N-[(3S)-1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide is sourced from PubChem (CID 156831751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).