1-[2-[[3,3-dimethyl-1-[methyl(pyridin-2-ylsulfanyl)amino]butan-2-yl]carbamoylamino]-2-[3-ethenyl-4-[(Z)-prop-1-enyl]cyclopent-3-en-1-yl]acetyl]-N-[5-methyl-1,2-dioxo-1-(propylamino)octan-3-yl]pyrrolidine-2-carboxamide;ethane;propane

C47H79N7O5S — CID 143104503

About 1-[2-[[3,3-dimethyl-1-[methyl(pyridin-2-ylsulfanyl)amino]butan-2-yl]carbamoylamino]-2-[3-ethenyl-4-[(Z)-prop-1-enyl]cyclopent-3-en-1-yl]acetyl]-N-[5-methyl-1,2-dioxo-1-(propylamino)octan-3-yl]pyrrolidine-2-carboxamide;ethane;propane

1-[2-[[3,3-dimethyl-1-[methyl(pyridin-2-ylsulfanyl)amino]butan-2-yl]carbamoylamino]-2-[3-ethenyl-4-[(Z)-prop-1-enyl]cyclopent-3-en-1-yl]acetyl]-N-[5-methyl-1,2-dioxo-1-(propylamino)octan-3-yl]pyrrolidine-2-carboxamide;ethane;propane (PubChem CID 143104503) has the molecular formula C47H79N7O5S and a molecular weight of 854.26 g/mol. Its IUPAC name is 1-[2-[[3,3-dimethyl-1-[methyl(pyridin-2-ylsulfanyl)amino]butan-2-yl]carbamoylamino]-2-[3-ethenyl-4-[(Z)-prop-1-enyl]cyclopent-3-en-1-yl]acetyl]-N-[5-methyl-1,2-dioxo-1-(propylamino)octan-3-yl]pyrrolidine-2-carboxamide;ethane;propane.

Molecular Properties

• Compound Name: 1-[2-[[3,3-dimethyl-1-[methyl(pyridin-2-ylsulfanyl)amino]butan-2-yl]carbamoylamino]-2-[3-ethenyl-4-[(Z)-prop-1-enyl]cyclopent-3-en-1-yl]acetyl]-N-[5-methyl-1,2-dioxo-1-(propylamino)octan-3-yl]pyrrolidine-2-carboxamide;ethane;propane
• PubChem CID: 143104503
• Molecular Formula: C47H79N7O5S
• Molecular Weight: 854.26 g/mol
• Exact Mass: 853.59
• IUPAC Name: 1-[2-[[3,3-dimethyl-1-[methyl(pyridin-2-ylsulfanyl)amino]butan-2-yl]carbamoylamino]-2-[3-ethenyl-4-[(Z)-prop-1-enyl]cyclopent-3-en-1-yl]acetyl]-N-[5-methyl-1,2-dioxo-1-(propylamino)octan-3-yl]pyrrolidine-2-carboxamide;ethane;propane
• SMILES: C=CC1=C(/C=C\C)CC(C(NC(=O)NC(CN(C)Sc2ccccn2)C(C)(C)C)C(=O)N2CCCC2C(=O)NC(CC(C)CCC)C(=O)C(=O)NCCC)C1.CC.CCC
• InChI: InChI=1S/C42H65N7O5S.C3H8.C2H6/c1-10-17-28(5)24-32(37(50)39(52)44-21-12-3)45-38(51)33-19-16-23-49(33)40(53)36(31-25-29(13-4)30(26-31)18-11-2)47-41(54)46-34(42(6,7)8)27-48(9)55-35-20-14-15-22-43-35;1-3-2;1-2/h11,13-15,18,20,22,28,31-34,36H,4,10,12,16-17,19,21,23-27H2,1-3,5-9H3,(H,44,52)(H,45,51)(H2,46,47,54);3H2,1-2H3;1-2H3/b18-11-
• InChIKey: XOGIYCPRRNYKOE-LITYSXFKSA-N
• XLogP: 8.41
• TPSA: 152.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.26
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3,3-dimethyl-1-[methyl(pyridin-2-ylsulfanyl)amino]butan-2-yl]carbamoylamino]-2-[3-ethenyl-4-[(Z)-prop-1-enyl]cyclopent-3-en-1-yl]acetyl]-N-[5-methyl-1,2-dioxo-1-(propylamino)octan-3-yl]pyrrolidine-2-carboxamide;ethane;propane?

The IUPAC name of 1-[2-[[3,3-dimethyl-1-[methyl(pyridin-2-ylsulfanyl)amino]butan-2-yl]carbamoylamino]-2-[3-ethenyl-4-[(Z)-prop-1-enyl]cyclopent-3-en-1-yl]acetyl]-N-[5-methyl-1,2-dioxo-1-(propylamino)octan-3-yl]pyrrolidine-2-carboxamide;ethane;propane (CID 143104503) is 1-[2-[[3,3-dimethyl-1-[methyl(pyridin-2-ylsulfanyl)amino]butan-2-yl]carbamoylamino]-2-[3-ethenyl-4-[(Z)-prop-1-enyl]cyclopent-3-en-1-yl]acetyl]-N-[5-methyl-1,2-dioxo-1-(propylamino)octan-3-yl]pyrrolidine-2-carboxamide;ethane;propane.

What is the SMILES notation for 1-[2-[[3,3-dimethyl-1-[methyl(pyridin-2-ylsulfanyl)amino]butan-2-yl]carbamoylamino]-2-[3-ethenyl-4-[(Z)-prop-1-enyl]cyclopent-3-en-1-yl]acetyl]-N-[5-methyl-1,2-dioxo-1-(propylamino)octan-3-yl]pyrrolidine-2-carboxamide;ethane;propane?

The canonical SMILES for 1-[2-[[3,3-dimethyl-1-[methyl(pyridin-2-ylsulfanyl)amino]butan-2-yl]carbamoylamino]-2-[3-ethenyl-4-[(Z)-prop-1-enyl]cyclopent-3-en-1-yl]acetyl]-N-[5-methyl-1,2-dioxo-1-(propylamino)octan-3-yl]pyrrolidine-2-carboxamide;ethane;propane is C=CC1=C(/C=C\C)CC(C(NC(=O)NC(CN(C)Sc2ccccn2)C(C)(C)C)C(=O)N2CCCC2C(=O)NC(CC(C)CCC)C(=O)C(=O)NCCC)C1.CC.CCC.

What is the InChIKey of 1-[2-[[3,3-dimethyl-1-[methyl(pyridin-2-ylsulfanyl)amino]butan-2-yl]carbamoylamino]-2-[3-ethenyl-4-[(Z)-prop-1-enyl]cyclopent-3-en-1-yl]acetyl]-N-[5-methyl-1,2-dioxo-1-(propylamino)octan-3-yl]pyrrolidine-2-carboxamide;ethane;propane?

The InChIKey is XOGIYCPRRNYKOE-LITYSXFKSA-N. The full InChI is InChI=1S/C42H65N7O5S.C3H8.C2H6/c1-10-17-28(5)24-32(37(50)39(52)44-21-12-3)45-38(51)33-19-16-23-49(33)40(53)36(31-25-29(13-4)30(26-31)18-11-2)47-41(54)46-34(42(6,7)8)27-48(9)55-35-20-14-15-22-43-35;1-3-2;1-2/h11,13-15,18,20,22,28,31-34,36H,4,10,12,16-17,19,21,23-27H2,1-3,5-9H3,(H,44,52)(H,45,51)(H2,46,47,54);3H2,1-2H3;1-2H3/b18-11-;;.

What are the key properties of 1-[2-[[3,3-dimethyl-1-[methyl(pyridin-2-ylsulfanyl)amino]butan-2-yl]carbamoylamino]-2-[3-ethenyl-4-[(Z)-prop-1-enyl]cyclopent-3-en-1-yl]acetyl]-N-[5-methyl-1,2-dioxo-1-(propylamino)octan-3-yl]pyrrolidine-2-carboxamide;ethane;propane?

1-[2-[[3,3-dimethyl-1-[methyl(pyridin-2-ylsulfanyl)amino]butan-2-yl]carbamoylamino]-2-[3-ethenyl-4-[(Z)-prop-1-enyl]cyclopent-3-en-1-yl]acetyl]-N-[5-methyl-1,2-dioxo-1-(propylamino)octan-3-yl]pyrrolidine-2-carboxamide;ethane;propane has a molecular weight of 854.26 g/mol, XLogP of 8.41, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[3,3-dimethyl-1-[methyl(pyridin-2-ylsulfanyl)amino]butan-2-yl]carbamoylamino]-2-[3-ethenyl-4-[(Z)-prop-1-enyl]cyclopent-3-en-1-yl]acetyl]-N-[5-methyl-1,2-dioxo-1-(propylamino)octan-3-yl]pyrrolidine-2-carboxamide;ethane;propane is sourced from PubChem (CID 143104503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).