N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;propane

About N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;propane

N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;propane (PubChem CID 143354145) has the molecular formula C35H55N5O5 and a molecular weight of 625.86 g/mol. Its IUPAC name is N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;propane.

Molecular Properties

Compound Name	N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;propane
PubChem CID	143354145
Molecular Formula	C35H55N5O5
Molecular Weight	625.86 g/mol
Exact Mass	625.42
IUPAC Name	N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;propane
SMILES	CC(C)(C)C(NC(=O)NC1(Cc2ccccc2)CCCCC1)C(=O)N1CCCC1C(=O)NC(CC1CC1)C(=O)C(N)=O.CCC
InChI	InChI=1S/C32H47N5O5.C3H8/c1-31(2,3)26(35-30(42)36-32(16-8-5-9-17-32)20-22-11-6-4-7-12-22)29(41)37-18-10-13-24(37)28(40)34-23(19-21-14-15-21)25(38)27(33)39;1-3-2/h4,6-7,11-12,21,23-24,26H,5,8-10,13-20H2,1-3H3,(H2,33,39)(H,34,40)(H2,35,36,42);3H2,1-2H3
InChIKey	WWGRGPDISGJGAK-UHFFFAOYSA-N
XLogP	4.39
TPSA	150.70 Å²
H-Bond Donors	4
H-Bond Acceptors	5
Rotatable Bonds	11
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.86
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;propane?

The IUPAC name of N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;propane (CID 143354145) is N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;propane.

What is the SMILES notation for N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;propane?

The canonical SMILES for N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;propane is CC(C)(C)C(NC(=O)NC1(Cc2ccccc2)CCCCC1)C(=O)N1CCCC1C(=O)NC(CC1CC1)C(=O)C(N)=O.CCC.

What is the InChIKey of N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;propane?

The InChIKey is WWGRGPDISGJGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N5O5.C3H8/c1-31(2,3)26(35-30(42)36-32(16-8-5-9-17-32)20-22-11-6-4-7-12-22)29(41)37-18-10-13-24(37)28(40)34-23(19-21-14-15-21)25(38)27(33)39;1-3-2/h4,6-7,11-12,21,23-24,26H,5,8-10,13-20H2,1-3H3,(H2,33,39)(H,34,40)(H2,35,36,42);3H2,1-2H3.

What are the key properties of N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;propane?

N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;propane has a molecular weight of 625.86 g/mol, XLogP of 4.39, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-1-[2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;propane is sourced from PubChem (CID 143354145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).