3-[[3-cyclopropyl-2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]butanamide

C31H40N6O6 — CID 23448212

About 3-[[3-cyclopropyl-2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]butanamide

3-[[3-cyclopropyl-2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]butanamide (PubChem CID 23448212) has the molecular formula C31H40N6O6 and a molecular weight of 592.70 g/mol. Its IUPAC name is 3-[[3-cyclopropyl-2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]butanamide.

Molecular Properties

• Compound Name: 3-[[3-cyclopropyl-2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]butanamide
• PubChem CID: 23448212
• Molecular Formula: C31H40N6O6
• Molecular Weight: 592.70 g/mol
• Exact Mass: 592.30
• IUPAC Name: 3-[[3-cyclopropyl-2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]butanamide
• SMILES: COc1cc(CN2C(=O)N(C(CC3CC3)C(=O)NC(C)CC(N)=O)C(=O)C2(C)C)ccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C31H40N6O6/c1-18-8-6-7-9-22(18)34-29(41)35-23-13-12-21(16-25(23)43-5)17-36-30(42)37(28(40)31(36,3)4)24(15-20-10-11-20)27(39)33-19(2)14-26(32)38/h6-9,12-13,16,19-20,24H,10-11,14-15,17H2,1-5H3,(H2,32,38)(H,33,39)(H2,34,35,41)
• InChIKey: AXYUSVUYFQGGSA-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 163.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.70
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[3-cyclopropyl-2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]butanamide?

The IUPAC name of 3-[[3-cyclopropyl-2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]butanamide (CID 23448212) is 3-[[3-cyclopropyl-2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]butanamide.

What is the SMILES notation for 3-[[3-cyclopropyl-2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]butanamide?

The canonical SMILES for 3-[[3-cyclopropyl-2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]butanamide is COc1cc(CN2C(=O)N(C(CC3CC3)C(=O)NC(C)CC(N)=O)C(=O)C2(C)C)ccc1NC(=O)Nc1ccccc1C.

What is the InChIKey of 3-[[3-cyclopropyl-2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]butanamide?

The InChIKey is AXYUSVUYFQGGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N6O6/c1-18-8-6-7-9-22(18)34-29(41)35-23-13-12-21(16-25(23)43-5)17-36-30(42)37(28(40)31(36,3)4)24(15-20-10-11-20)27(39)33-19(2)14-26(32)38/h6-9,12-13,16,19-20,24H,10-11,14-15,17H2,1-5H3,(H2,32,38)(H,33,39)(H2,34,35,41).

What are the key properties of 3-[[3-cyclopropyl-2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]butanamide?

3-[[3-cyclopropyl-2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]butanamide has a molecular weight of 592.70 g/mol, XLogP of 3.74, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-cyclopropyl-2-[3-[[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]propanoyl]amino]butanamide is sourced from PubChem (CID 23448212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).