(2S)-1-[2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3-methylpyrrolidine-2-carboxamide;propane

C39H59N5O5 — CID 143363271

About (2S)-1-[2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3-methylpyrrolidine-2-carboxamide;propane

(2S)-1-[2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3-methylpyrrolidine-2-carboxamide;propane (PubChem CID 143363271) has the molecular formula C39H59N5O5 and a molecular weight of 677.93 g/mol. Its IUPAC name is (2S)-1-[2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3-methylpyrrolidine-2-carboxamide;propane.

Molecular Properties

• Compound Name: (2S)-1-[2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3-methylpyrrolidine-2-carboxamide;propane
• PubChem CID: 143363271
• Molecular Formula: C39H59N5O5
• Molecular Weight: 677.93 g/mol
• Exact Mass: 677.45
• IUPAC Name: (2S)-1-[2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3-methylpyrrolidine-2-carboxamide;propane
• SMILES: C#CCCC(NC(=O)[C@@H]1C(C)CCN1C(=O)C(NC(=O)NC1(Cc2ccccc2)CCCCC1)C(C)(C)C)C(=O)C(=O)NCC=C.CCC
• InChI: InChI=1S/C36H51N5O5.C3H8/c1-7-9-18-27(29(42)32(44)37-22-8-2)38-31(43)28-25(3)19-23-41(28)33(45)30(35(4,5)6)39-34(46)40-36(20-14-11-15-21-36)24-26-16-12-10-13-17-26;1-3-2/h1,8,10,12-13,16-17,25,27-28,30H,2,9,11,14-15,18-24H2,3-6H3,(H,37,44)(H,38,43)(H2,39,40,46);3H2,1-2H3/t25?,27?,28-,30?;/m0./s1
• InChIKey: XVGOYQTZQJZQJW-BNFNRWAISA-N
• XLogP: 5.07
• TPSA: 136.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.93
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3-methylpyrrolidine-2-carboxamide;propane?

The IUPAC name of (2S)-1-[2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3-methylpyrrolidine-2-carboxamide;propane (CID 143363271) is (2S)-1-[2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3-methylpyrrolidine-2-carboxamide;propane.

What is the SMILES notation for (2S)-1-[2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3-methylpyrrolidine-2-carboxamide;propane?

The canonical SMILES for (2S)-1-[2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3-methylpyrrolidine-2-carboxamide;propane is C#CCCC(NC(=O)[C@@H]1C(C)CCN1C(=O)C(NC(=O)NC1(Cc2ccccc2)CCCCC1)C(C)(C)C)C(=O)C(=O)NCC=C.CCC.

What is the InChIKey of (2S)-1-[2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3-methylpyrrolidine-2-carboxamide;propane?

The InChIKey is XVGOYQTZQJZQJW-BNFNRWAISA-N. The full InChI is InChI=1S/C36H51N5O5.C3H8/c1-7-9-18-27(29(42)32(44)37-22-8-2)38-31(43)28-25(3)19-23-41(28)33(45)30(35(4,5)6)39-34(46)40-36(20-14-11-15-21-36)24-26-16-12-10-13-17-26;1-3-2/h1,8,10,12-13,16-17,25,27-28,30H,2,9,11,14-15,18-24H2,3-6H3,(H,37,44)(H,38,43)(H2,39,40,46);3H2,1-2H3/t25?,27?,28-,30?;/m0./s1.

What are the key properties of (2S)-1-[2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3-methylpyrrolidine-2-carboxamide;propane?

(2S)-1-[2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3-methylpyrrolidine-2-carboxamide;propane has a molecular weight of 677.93 g/mol, XLogP of 5.07, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-[(1-benzylcyclohexyl)carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-yn-3-yl]-3-methylpyrrolidine-2-carboxamide;propane is sourced from PubChem (CID 143363271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).