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

C28H36Cl2N4O6 — CID 166709330

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

(2S)-2-[(3,4-dichlorophenyl)methylcarbamoylamino]-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide (PubChem CID 166709330) has the molecular formula C28H36Cl2N4O6 and a molecular weight of 595.52 g/mol. Its IUPAC name is (2S)-2-[(3,4-dichlorophenyl)methylcarbamoylamino]-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-2-[(3,4-dichlorophenyl)methylcarbamoylamino]-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide
• PubChem CID: 166709330
• Molecular Formula: C28H36Cl2N4O6
• Molecular Weight: 595.52 g/mol
• Exact Mass: 594.20
• IUPAC Name: (2S)-2-[(3,4-dichlorophenyl)methylcarbamoylamino]-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide
• SMILES: CCC(NC(=O)[C@H](CC(C)C)NC(=O)NCc1ccc(Cl)c(Cl)c1)C(=O)C(=O)NCc1cc(OC)cc(OC)c1
• InChI: InChI=1S/C28H36Cl2N4O6/c1-6-23(25(35)27(37)31-15-18-10-19(39-4)13-20(11-18)40-5)33-26(36)24(9-16(2)3)34-28(38)32-14-17-7-8-21(29)22(30)12-17/h7-8,10-13,16,23-24H,6,9,14-15H2,1-5H3,(H,31,37)(H,33,36)(H2,32,34,38)/t23?,24-/m0/s1
• InChIKey: VADSPSDBICYUJA-CGAIIQECSA-N
• XLogP: 4.00
• TPSA: 134.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.52
LogP ≤ 5	4.00
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-[(3,4-dichlorophenyl)methylcarbamoylamino]-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide?

The IUPAC name of (2S)-2-[(3,4-dichlorophenyl)methylcarbamoylamino]-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide (CID 166709330) is (2S)-2-[(3,4-dichlorophenyl)methylcarbamoylamino]-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide.

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

The canonical SMILES for (2S)-2-[(3,4-dichlorophenyl)methylcarbamoylamino]-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide is CCC(NC(=O)[C@H](CC(C)C)NC(=O)NCc1ccc(Cl)c(Cl)c1)C(=O)C(=O)NCc1cc(OC)cc(OC)c1.

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

The InChIKey is VADSPSDBICYUJA-CGAIIQECSA-N. The full InChI is InChI=1S/C28H36Cl2N4O6/c1-6-23(25(35)27(37)31-15-18-10-19(39-4)13-20(11-18)40-5)33-26(36)24(9-16(2)3)34-28(38)32-14-17-7-8-21(29)22(30)12-17/h7-8,10-13,16,23-24H,6,9,14-15H2,1-5H3,(H,31,37)(H,33,36)(H2,32,34,38)/t23?,24-/m0/s1.

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

(2S)-2-[(3,4-dichlorophenyl)methylcarbamoylamino]-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide has a molecular weight of 595.52 g/mol, XLogP of 4.00, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3,4-dichlorophenyl)methylcarbamoylamino]-N-[1-[(3,5-dimethoxyphenyl)methylamino]-1,2-dioxopentan-3-yl]-4-methylpentanamide is sourced from PubChem (CID 166709330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).