N-(4-amino-1-cyclopropyl-3-methylidenepent-4-en-2-yl)-1-[3,3-dimethyl-2-[[1-(1-phenylmethoxyethenyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide

C36H53N5O4 — CID 143101891

About N-(4-amino-1-cyclopropyl-3-methylidenepent-4-en-2-yl)-1-[3,3-dimethyl-2-[[1-(1-phenylmethoxyethenyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide

N-(4-amino-1-cyclopropyl-3-methylidenepent-4-en-2-yl)-1-[3,3-dimethyl-2-[[1-(1-phenylmethoxyethenyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide (PubChem CID 143101891) has the molecular formula C36H53N5O4 and a molecular weight of 619.85 g/mol. Its IUPAC name is N-(4-amino-1-cyclopropyl-3-methylidenepent-4-en-2-yl)-1-[3,3-dimethyl-2-[[1-(1-phenylmethoxyethenyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-(4-amino-1-cyclopropyl-3-methylidenepent-4-en-2-yl)-1-[3,3-dimethyl-2-[[1-(1-phenylmethoxyethenyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 143101891
• Molecular Formula: C36H53N5O4
• Molecular Weight: 619.85 g/mol
• Exact Mass: 619.41
• IUPAC Name: N-(4-amino-1-cyclopropyl-3-methylidenepent-4-en-2-yl)-1-[3,3-dimethyl-2-[[1-(1-phenylmethoxyethenyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide
• SMILES: C=C(N)C(=C)C(CC1CC1)NC(=O)C1CCCN1C(=O)C(NC(=O)NC1(C(=C)OCc2ccccc2)CCCCC1)C(C)(C)C
• InChI: InChI=1S/C36H53N5O4/c1-24(25(2)37)29(22-27-17-18-27)38-32(42)30-16-13-21-41(30)33(43)31(35(4,5)6)39-34(44)40-36(19-11-8-12-20-36)26(3)45-23-28-14-9-7-10-15-28/h7,9-10,14-15,27,29-31H,1-3,8,11-13,16-23,37H2,4-6H3,(H,38,42)(H2,39,40,44)
• InChIKey: HUYYPMURDCXDJS-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 125.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.85
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-1-cyclopropyl-3-methylidenepent-4-en-2-yl)-1-[3,3-dimethyl-2-[[1-(1-phenylmethoxyethenyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of N-(4-amino-1-cyclopropyl-3-methylidenepent-4-en-2-yl)-1-[3,3-dimethyl-2-[[1-(1-phenylmethoxyethenyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide (CID 143101891) is N-(4-amino-1-cyclopropyl-3-methylidenepent-4-en-2-yl)-1-[3,3-dimethyl-2-[[1-(1-phenylmethoxyethenyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for N-(4-amino-1-cyclopropyl-3-methylidenepent-4-en-2-yl)-1-[3,3-dimethyl-2-[[1-(1-phenylmethoxyethenyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for N-(4-amino-1-cyclopropyl-3-methylidenepent-4-en-2-yl)-1-[3,3-dimethyl-2-[[1-(1-phenylmethoxyethenyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide is C=C(N)C(=C)C(CC1CC1)NC(=O)C1CCCN1C(=O)C(NC(=O)NC1(C(=C)OCc2ccccc2)CCCCC1)C(C)(C)C.

What is the InChIKey of N-(4-amino-1-cyclopropyl-3-methylidenepent-4-en-2-yl)-1-[3,3-dimethyl-2-[[1-(1-phenylmethoxyethenyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide?

The InChIKey is HUYYPMURDCXDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H53N5O4/c1-24(25(2)37)29(22-27-17-18-27)38-32(42)30-16-13-21-41(30)33(43)31(35(4,5)6)39-34(44)40-36(19-11-8-12-20-36)26(3)45-23-28-14-9-7-10-15-28/h7,9-10,14-15,27,29-31H,1-3,8,11-13,16-23,37H2,4-6H3,(H,38,42)(H2,39,40,44).

What are the key properties of N-(4-amino-1-cyclopropyl-3-methylidenepent-4-en-2-yl)-1-[3,3-dimethyl-2-[[1-(1-phenylmethoxyethenyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide?

N-(4-amino-1-cyclopropyl-3-methylidenepent-4-en-2-yl)-1-[3,3-dimethyl-2-[[1-(1-phenylmethoxyethenyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 619.85 g/mol, XLogP of 5.44, 13 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-methylidenepent-4-en-2-yl)-1-[3,3-dimethyl-2-[[1-(1-phenylmethoxyethenyl)cyclohexyl]carbamoylamino]butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143101891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).