methyl 1-[2-[[1-(4,4-dimethylpentyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(3-methylbut-2-enyl)pyrrolidine-2-carboxylate

C31H55N3O4 — CID 123680654

About methyl 1-[2-[[1-(4,4-dimethylpentyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(3-methylbut-2-enyl)pyrrolidine-2-carboxylate

methyl 1-[2-[[1-(4,4-dimethylpentyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(3-methylbut-2-enyl)pyrrolidine-2-carboxylate (PubChem CID 123680654) has the molecular formula C31H55N3O4 and a molecular weight of 533.80 g/mol. Its IUPAC name is methyl 1-[2-[[1-(4,4-dimethylpentyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(3-methylbut-2-enyl)pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[2-[[1-(4,4-dimethylpentyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(3-methylbut-2-enyl)pyrrolidine-2-carboxylate
• PubChem CID: 123680654
• Molecular Formula: C31H55N3O4
• Molecular Weight: 533.80 g/mol
• Exact Mass: 533.42
• IUPAC Name: methyl 1-[2-[[1-(4,4-dimethylpentyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(3-methylbut-2-enyl)pyrrolidine-2-carboxylate
• SMILES: COC(=O)C1C(CC=C(C)C)CCN1C(=O)C(NC(=O)NC1(CCCC(C)(C)C)CCCCC1)C(C)(C)C
• InChI: InChI=1S/C31H55N3O4/c1-22(2)14-15-23-16-21-34(24(23)27(36)38-9)26(35)25(30(6,7)8)32-28(37)33-31(18-11-10-12-19-31)20-13-17-29(3,4)5/h14,23-25H,10-13,15-21H2,1-9H3,(H2,32,33,37)
• InChIKey: XTPWWNBMEVOWOT-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.80
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[[1-(4,4-dimethylpentyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(3-methylbut-2-enyl)pyrrolidine-2-carboxylate?

The IUPAC name of methyl 1-[2-[[1-(4,4-dimethylpentyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(3-methylbut-2-enyl)pyrrolidine-2-carboxylate (CID 123680654) is methyl 1-[2-[[1-(4,4-dimethylpentyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(3-methylbut-2-enyl)pyrrolidine-2-carboxylate.

What is the SMILES notation for methyl 1-[2-[[1-(4,4-dimethylpentyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(3-methylbut-2-enyl)pyrrolidine-2-carboxylate?

The canonical SMILES for methyl 1-[2-[[1-(4,4-dimethylpentyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(3-methylbut-2-enyl)pyrrolidine-2-carboxylate is COC(=O)C1C(CC=C(C)C)CCN1C(=O)C(NC(=O)NC1(CCCC(C)(C)C)CCCCC1)C(C)(C)C.

What is the InChIKey of methyl 1-[2-[[1-(4,4-dimethylpentyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(3-methylbut-2-enyl)pyrrolidine-2-carboxylate?

The InChIKey is XTPWWNBMEVOWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H55N3O4/c1-22(2)14-15-23-16-21-34(24(23)27(36)38-9)26(35)25(30(6,7)8)32-28(37)33-31(18-11-10-12-19-31)20-13-17-29(3,4)5/h14,23-25H,10-13,15-21H2,1-9H3,(H2,32,33,37).

What are the key properties of methyl 1-[2-[[1-(4,4-dimethylpentyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(3-methylbut-2-enyl)pyrrolidine-2-carboxylate?

methyl 1-[2-[[1-(4,4-dimethylpentyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(3-methylbut-2-enyl)pyrrolidine-2-carboxylate has a molecular weight of 533.80 g/mol, XLogP of 6.37, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[2-[[1-(4,4-dimethylpentyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-(3-methylbut-2-enyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 123680654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).