1-[2-cyclohexyl-2-[[1-[(3-hydroxysulfanylthiophen-2-yl)methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-(1,2-dioxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;2-methylbutane;N-methylprop-2-en-1-amine

C41H68N6O6S2 — CID 143100471

About 1-[2-cyclohexyl-2-[[1-[(3-hydroxysulfanylthiophen-2-yl)methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-(1,2-dioxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;2-methylbutane;N-methylprop-2-en-1-amine

1-[2-cyclohexyl-2-[[1-[(3-hydroxysulfanylthiophen-2-yl)methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-(1,2-dioxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;2-methylbutane;N-methylprop-2-en-1-amine (PubChem CID 143100471) has the molecular formula C41H68N6O6S2 and a molecular weight of 805.16 g/mol. Its IUPAC name is 1-[2-cyclohexyl-2-[[1-[(3-hydroxysulfanylthiophen-2-yl)methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-(1,2-dioxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;2-methylbutane;N-methylprop-2-en-1-amine.

Molecular Properties

• Compound Name: 1-[2-cyclohexyl-2-[[1-[(3-hydroxysulfanylthiophen-2-yl)methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-(1,2-dioxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;2-methylbutane;N-methylprop-2-en-1-amine
• PubChem CID: 143100471
• Molecular Formula: C41H68N6O6S2
• Molecular Weight: 805.16 g/mol
• Exact Mass: 804.46
• IUPAC Name: 1-[2-cyclohexyl-2-[[1-[(3-hydroxysulfanylthiophen-2-yl)methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-(1,2-dioxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;2-methylbutane;N-methylprop-2-en-1-amine
• SMILES: C#CCCC(NC(=O)C1CCCN1C(=O)C(NC(=O)NC(CNCc1sccc1SO)C(C)(C)C)C1CCCCC1)C(=O)C=O.C=CCNC.CCC(C)C
• InChI: InChI=1S/C32H47N5O6S2.C5H12.C4H9N/c1-5-6-13-22(24(39)20-38)34-29(40)23-14-10-16-37(23)30(41)28(21-11-8-7-9-12-21)36-31(42)35-27(32(2,3)4)19-33-18-26-25(45-43)15-17-44-26;1-4-5(2)3;1-3-4-5-2/h1,15,17,20-23,27-28,33,43H,6-14,16,18-19H2,2-4H3,(H,34,40)(H2,35,36,42);5H,4H2,1-3H3;3,5H,1,4H2,2H3
• InChIKey: ZEVAHRHWWSOSOG-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 168.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	805.16
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-cyclohexyl-2-[[1-[(3-hydroxysulfanylthiophen-2-yl)methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-(1,2-dioxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;2-methylbutane;N-methylprop-2-en-1-amine?

The IUPAC name of 1-[2-cyclohexyl-2-[[1-[(3-hydroxysulfanylthiophen-2-yl)methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-(1,2-dioxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;2-methylbutane;N-methylprop-2-en-1-amine (CID 143100471) is 1-[2-cyclohexyl-2-[[1-[(3-hydroxysulfanylthiophen-2-yl)methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-(1,2-dioxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;2-methylbutane;N-methylprop-2-en-1-amine.

What is the SMILES notation for 1-[2-cyclohexyl-2-[[1-[(3-hydroxysulfanylthiophen-2-yl)methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-(1,2-dioxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;2-methylbutane;N-methylprop-2-en-1-amine?

The canonical SMILES for 1-[2-cyclohexyl-2-[[1-[(3-hydroxysulfanylthiophen-2-yl)methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-(1,2-dioxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;2-methylbutane;N-methylprop-2-en-1-amine is C#CCCC(NC(=O)C1CCCN1C(=O)C(NC(=O)NC(CNCc1sccc1SO)C(C)(C)C)C1CCCCC1)C(=O)C=O.C=CCNC.CCC(C)C.

What is the InChIKey of 1-[2-cyclohexyl-2-[[1-[(3-hydroxysulfanylthiophen-2-yl)methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-(1,2-dioxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;2-methylbutane;N-methylprop-2-en-1-amine?

The InChIKey is ZEVAHRHWWSOSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N5O6S2.C5H12.C4H9N/c1-5-6-13-22(24(39)20-38)34-29(40)23-14-10-16-37(23)30(41)28(21-11-8-7-9-12-21)36-31(42)35-27(32(2,3)4)19-33-18-26-25(45-43)15-17-44-26;1-4-5(2)3;1-3-4-5-2/h1,15,17,20-23,27-28,33,43H,6-14,16,18-19H2,2-4H3,(H,34,40)(H2,35,36,42);5H,4H2,1-3H3;3,5H,1,4H2,2H3.

What are the key properties of 1-[2-cyclohexyl-2-[[1-[(3-hydroxysulfanylthiophen-2-yl)methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-(1,2-dioxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;2-methylbutane;N-methylprop-2-en-1-amine?

1-[2-cyclohexyl-2-[[1-[(3-hydroxysulfanylthiophen-2-yl)methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-(1,2-dioxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;2-methylbutane;N-methylprop-2-en-1-amine has a molecular weight of 805.16 g/mol, XLogP of 6.17, 18 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-cyclohexyl-2-[[1-[(3-hydroxysulfanylthiophen-2-yl)methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-N-(1,2-dioxohept-6-yn-3-yl)pyrrolidine-2-carboxamide;2-methylbutane;N-methylprop-2-en-1-amine is sourced from PubChem (CID 143100471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).