N-[1-cyclopropyl-3,4-dioxo-4-(propylamino)butan-2-yl]-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]pyrrolidine-2-carboxamide

C40H59N7O5S — CID 143360695

About N-[1-cyclopropyl-3,4-dioxo-4-(propylamino)butan-2-yl]-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]pyrrolidine-2-carboxamide

N-[1-cyclopropyl-3,4-dioxo-4-(propylamino)butan-2-yl]-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]pyrrolidine-2-carboxamide (PubChem CID 143360695) has the molecular formula C40H59N7O5S and a molecular weight of 750.02 g/mol. Its IUPAC name is N-[1-cyclopropyl-3,4-dioxo-4-(propylamino)butan-2-yl]-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]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-cyclopropyl-3,4-dioxo-4-(propylamino)butan-2-yl]-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]pyrrolidine-2-carboxamide
• PubChem CID: 143360695
• Molecular Formula: C40H59N7O5S
• Molecular Weight: 750.02 g/mol
• Exact Mass: 749.43
• IUPAC Name: N-[1-cyclopropyl-3,4-dioxo-4-(propylamino)butan-2-yl]-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]pyrrolidine-2-carboxamide
• SMILES: C=CC1=C(/C=C\C)CC(C(NC(=O)NC(CN(C)Sc2ccccn2)C(C)(C)C)C(=O)N2CCCC2C(=O)NC(CC2CC2)C(=O)C(=O)NCCC)C1
• InChI: InChI=1S/C40H59N7O5S/c1-8-14-28-24-29(23-27(28)10-3)34(45-39(52)44-32(40(4,5)6)25-46(7)53-33-16-11-12-20-41-33)38(51)47-21-13-15-31(47)36(49)43-30(22-26-17-18-26)35(48)37(50)42-19-9-2/h8,10-12,14,16,20,26,29-32,34H,3,9,13,15,17-19,21-25H2,1-2,4-7H3,(H,42,50)(H,43,49)(H2,44,45,52)/b14-8-
• InChIKey: GZYLRGGUPCADAI-ZSOIEALJSA-N
• XLogP: 4.94
• TPSA: 152.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	750.02
LogP ≤ 5	4.94
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 N-[1-cyclopropyl-3,4-dioxo-4-(propylamino)butan-2-yl]-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]pyrrolidine-2-carboxamide?

The IUPAC name of N-[1-cyclopropyl-3,4-dioxo-4-(propylamino)butan-2-yl]-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]pyrrolidine-2-carboxamide (CID 143360695) is N-[1-cyclopropyl-3,4-dioxo-4-(propylamino)butan-2-yl]-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]pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[1-cyclopropyl-3,4-dioxo-4-(propylamino)butan-2-yl]-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]pyrrolidine-2-carboxamide?

The canonical SMILES for N-[1-cyclopropyl-3,4-dioxo-4-(propylamino)butan-2-yl]-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]pyrrolidine-2-carboxamide is C=CC1=C(/C=C\C)CC(C(NC(=O)NC(CN(C)Sc2ccccn2)C(C)(C)C)C(=O)N2CCCC2C(=O)NC(CC2CC2)C(=O)C(=O)NCCC)C1.

What is the InChIKey of N-[1-cyclopropyl-3,4-dioxo-4-(propylamino)butan-2-yl]-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]pyrrolidine-2-carboxamide?

The InChIKey is GZYLRGGUPCADAI-ZSOIEALJSA-N. The full InChI is InChI=1S/C40H59N7O5S/c1-8-14-28-24-29(23-27(28)10-3)34(45-39(52)44-32(40(4,5)6)25-46(7)53-33-16-11-12-20-41-33)38(51)47-21-13-15-31(47)36(49)43-30(22-26-17-18-26)35(48)37(50)42-19-9-2/h8,10-12,14,16,20,26,29-32,34H,3,9,13,15,17-19,21-25H2,1-2,4-7H3,(H,42,50)(H,43,49)(H2,44,45,52)/b14-8-.

What are the key properties of N-[1-cyclopropyl-3,4-dioxo-4-(propylamino)butan-2-yl]-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]pyrrolidine-2-carboxamide?

N-[1-cyclopropyl-3,4-dioxo-4-(propylamino)butan-2-yl]-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]pyrrolidine-2-carboxamide has a molecular weight of 750.02 g/mol, XLogP of 4.94, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-cyclopropyl-3,4-dioxo-4-(propylamino)butan-2-yl]-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]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143360695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).