N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-methylpyrrolidine-2-carboxamide;1-[(3,3-dimethyl-1-oxobutan-2-yl)carbamoylamino]-N-[(3-methoxyphenyl)methyl]cyclohexane-1-carboxamide

C35H54N6O7 — CID 143356218

About N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-methylpyrrolidine-2-carboxamide;1-[(3,3-dimethyl-1-oxobutan-2-yl)carbamoylamino]-N-[(3-methoxyphenyl)methyl]cyclohexane-1-carboxamide

N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-methylpyrrolidine-2-carboxamide;1-[(3,3-dimethyl-1-oxobutan-2-yl)carbamoylamino]-N-[(3-methoxyphenyl)methyl]cyclohexane-1-carboxamide (PubChem CID 143356218) has the molecular formula C35H54N6O7 and a molecular weight of 670.85 g/mol. Its IUPAC name is N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-methylpyrrolidine-2-carboxamide;1-[(3,3-dimethyl-1-oxobutan-2-yl)carbamoylamino]-N-[(3-methoxyphenyl)methyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-methylpyrrolidine-2-carboxamide;1-[(3,3-dimethyl-1-oxobutan-2-yl)carbamoylamino]-N-[(3-methoxyphenyl)methyl]cyclohexane-1-carboxamide
• PubChem CID: 143356218
• Molecular Formula: C35H54N6O7
• Molecular Weight: 670.85 g/mol
• Exact Mass: 670.41
• IUPAC Name: N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-methylpyrrolidine-2-carboxamide;1-[(3,3-dimethyl-1-oxobutan-2-yl)carbamoylamino]-N-[(3-methoxyphenyl)methyl]cyclohexane-1-carboxamide
• SMILES: CN1CCCC1C(=O)NC(CC1CC1)C(=O)C(N)=O.COc1cccc(CNC(=O)C2(NC(=O)NC(C=O)C(C)(C)C)CCCCC2)c1
• InChI: InChI=1S/C22H33N3O4.C13H21N3O3/c1-21(2,3)18(15-26)24-20(28)25-22(11-6-5-7-12-22)19(27)23-14-16-9-8-10-17(13-16)29-4;1-16-6-2-3-10(16)13(19)15-9(7-8-4-5-8)11(17)12(14)18/h8-10,13,15,18H,5-7,11-12,14H2,1-4H3,(H,23,27)(H2,24,25,28);8-10H,2-7H2,1H3,(H2,14,18)(H,15,19)
• InChIKey: IXEFUULTKPWHBR-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 189.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	670.85
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-methylpyrrolidine-2-carboxamide;1-[(3,3-dimethyl-1-oxobutan-2-yl)carbamoylamino]-N-[(3-methoxyphenyl)methyl]cyclohexane-1-carboxamide?

The IUPAC name of N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-methylpyrrolidine-2-carboxamide;1-[(3,3-dimethyl-1-oxobutan-2-yl)carbamoylamino]-N-[(3-methoxyphenyl)methyl]cyclohexane-1-carboxamide (CID 143356218) is N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-methylpyrrolidine-2-carboxamide;1-[(3,3-dimethyl-1-oxobutan-2-yl)carbamoylamino]-N-[(3-methoxyphenyl)methyl]cyclohexane-1-carboxamide.

What is the SMILES notation for N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-methylpyrrolidine-2-carboxamide;1-[(3,3-dimethyl-1-oxobutan-2-yl)carbamoylamino]-N-[(3-methoxyphenyl)methyl]cyclohexane-1-carboxamide?

The canonical SMILES for N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-methylpyrrolidine-2-carboxamide;1-[(3,3-dimethyl-1-oxobutan-2-yl)carbamoylamino]-N-[(3-methoxyphenyl)methyl]cyclohexane-1-carboxamide is CN1CCCC1C(=O)NC(CC1CC1)C(=O)C(N)=O.COc1cccc(CNC(=O)C2(NC(=O)NC(C=O)C(C)(C)C)CCCCC2)c1.

What is the InChIKey of N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-methylpyrrolidine-2-carboxamide;1-[(3,3-dimethyl-1-oxobutan-2-yl)carbamoylamino]-N-[(3-methoxyphenyl)methyl]cyclohexane-1-carboxamide?

The InChIKey is IXEFUULTKPWHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O4.C13H21N3O3/c1-21(2,3)18(15-26)24-20(28)25-22(11-6-5-7-12-22)19(27)23-14-16-9-8-10-17(13-16)29-4;1-16-6-2-3-10(16)13(19)15-9(7-8-4-5-8)11(17)12(14)18/h8-10,13,15,18H,5-7,11-12,14H2,1-4H3,(H,23,27)(H2,24,25,28);8-10H,2-7H2,1H3,(H2,14,18)(H,15,19).

What are the key properties of N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-methylpyrrolidine-2-carboxamide;1-[(3,3-dimethyl-1-oxobutan-2-yl)carbamoylamino]-N-[(3-methoxyphenyl)methyl]cyclohexane-1-carboxamide?

N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-methylpyrrolidine-2-carboxamide;1-[(3,3-dimethyl-1-oxobutan-2-yl)carbamoylamino]-N-[(3-methoxyphenyl)methyl]cyclohexane-1-carboxamide has a molecular weight of 670.85 g/mol, XLogP of 2.35, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-methylpyrrolidine-2-carboxamide;1-[(3,3-dimethyl-1-oxobutan-2-yl)carbamoylamino]-N-[(3-methoxyphenyl)methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 143356218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).