1-[2-[[1-[[benzylsulfanyl(methyl)amino]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(1,2-dioxohept-6-yn-3-yl)pyrrolidine-2-carboxamide

C34H49N5O5S — CID 143104425

About 1-[2-[[1-[[benzylsulfanyl(methyl)amino]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(1,2-dioxohept-6-yn-3-yl)pyrrolidine-2-carboxamide

1-[2-[[1-[[benzylsulfanyl(methyl)amino]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(1,2-dioxohept-6-yn-3-yl)pyrrolidine-2-carboxamide (PubChem CID 143104425) has the molecular formula C34H49N5O5S and a molecular weight of 639.86 g/mol. Its IUPAC name is 1-[2-[[1-[[benzylsulfanyl(methyl)amino]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(1,2-dioxohept-6-yn-3-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[[1-[[benzylsulfanyl(methyl)amino]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(1,2-dioxohept-6-yn-3-yl)pyrrolidine-2-carboxamide
• PubChem CID: 143104425
• Molecular Formula: C34H49N5O5S
• Molecular Weight: 639.86 g/mol
• Exact Mass: 639.35
• IUPAC Name: 1-[2-[[1-[[benzylsulfanyl(methyl)amino]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(1,2-dioxohept-6-yn-3-yl)pyrrolidine-2-carboxamide
• SMILES: C#CCCC(NC(=O)C1CCCN1C(=O)C(NC(=O)NC1(CN(C)SCc2ccccc2)CCCCC1)C(C)(C)C)C(=O)C=O
• InChI: InChI=1S/C34H49N5O5S/c1-6-7-17-26(28(41)22-40)35-30(42)27-18-14-21-39(27)31(43)29(33(2,3)4)36-32(44)37-34(19-12-9-13-20-34)24-38(5)45-23-25-15-10-8-11-16-25/h1,8,10-11,15-16,22,26-27,29H,7,9,12-14,17-21,23-24H2,2-5H3,(H,35,42)(H2,36,37,44)
• InChIKey: OPCCTTVBBXGIHK-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 127.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.86
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[1-[[benzylsulfanyl(methyl)amino]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(1,2-dioxohept-6-yn-3-yl)pyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-[[1-[[benzylsulfanyl(methyl)amino]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(1,2-dioxohept-6-yn-3-yl)pyrrolidine-2-carboxamide (CID 143104425) is 1-[2-[[1-[[benzylsulfanyl(methyl)amino]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(1,2-dioxohept-6-yn-3-yl)pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-[[1-[[benzylsulfanyl(methyl)amino]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(1,2-dioxohept-6-yn-3-yl)pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-[[1-[[benzylsulfanyl(methyl)amino]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(1,2-dioxohept-6-yn-3-yl)pyrrolidine-2-carboxamide is C#CCCC(NC(=O)C1CCCN1C(=O)C(NC(=O)NC1(CN(C)SCc2ccccc2)CCCCC1)C(C)(C)C)C(=O)C=O.

What is the InChIKey of 1-[2-[[1-[[benzylsulfanyl(methyl)amino]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(1,2-dioxohept-6-yn-3-yl)pyrrolidine-2-carboxamide?

The InChIKey is OPCCTTVBBXGIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N5O5S/c1-6-7-17-26(28(41)22-40)35-30(42)27-18-14-21-39(27)31(43)29(33(2,3)4)36-32(44)37-34(19-12-9-13-20-34)24-38(5)45-23-25-15-10-8-11-16-25/h1,8,10-11,15-16,22,26-27,29H,7,9,12-14,17-21,23-24H2,2-5H3,(H,35,42)(H2,36,37,44).

What are the key properties of 1-[2-[[1-[[benzylsulfanyl(methyl)amino]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(1,2-dioxohept-6-yn-3-yl)pyrrolidine-2-carboxamide?

1-[2-[[1-[[benzylsulfanyl(methyl)amino]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(1,2-dioxohept-6-yn-3-yl)pyrrolidine-2-carboxamide has a molecular weight of 639.86 g/mol, XLogP of 3.84, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[1-[[benzylsulfanyl(methyl)amino]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-(1,2-dioxohept-6-yn-3-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 143104425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).