N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[2-[[1-[(3-hydroxysulfanylthiophen-2-yl)methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-3-methylpyrrolidine-2-carboxamide

C37H58N6O6S2 — CID 143354459

About N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[2-[[1-[(3-hydroxysulfanylthiophen-2-yl)methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-3-methylpyrrolidine-2-carboxamide

N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[2-[[1-[(3-hydroxysulfanylthiophen-2-yl)methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-3-methylpyrrolidine-2-carboxamide (PubChem CID 143354459) has the molecular formula C37H58N6O6S2 and a molecular weight of 747.04 g/mol. Its IUPAC name is N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[2-[[1-[(3-hydroxysulfanylthiophen-2-yl)methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-3-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[2-[[1-[(3-hydroxysulfanylthiophen-2-yl)methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-3-methylpyrrolidine-2-carboxamide
• PubChem CID: 143354459
• Molecular Formula: C37H58N6O6S2
• Molecular Weight: 747.04 g/mol
• Exact Mass: 746.39
• IUPAC Name: N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[2-[[1-[(3-hydroxysulfanylthiophen-2-yl)methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-3-methylpyrrolidine-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)C1C(C)CCN1C(=O)C(NC(=O)NC(CNCc1sccc1SO)C(C)(C)C)C1(C)CCCCC1
• InChI: InChI=1S/C37H58N6O6S2/c1-7-17-39-33(46)30(44)25(20-24-11-12-24)40-32(45)29-23(2)13-18-43(29)34(47)31(37(6)15-9-8-10-16-37)42-35(48)41-28(36(3,4)5)22-38-21-27-26(51-49)14-19-50-27/h7,14,19,23-25,28-29,31,38,49H,1,8-13,15-18,20-22H2,2-6H3,(H,39,46)(H,40,45)(H2,41,42,48)
• InChIKey: HFABBSVPXUIKEP-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 168.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.04
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[2-[[1-[(3-hydroxysulfanylthiophen-2-yl)methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-3-methylpyrrolidine-2-carboxamide?

The IUPAC name of N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[2-[[1-[(3-hydroxysulfanylthiophen-2-yl)methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-3-methylpyrrolidine-2-carboxamide (CID 143354459) is N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[2-[[1-[(3-hydroxysulfanylthiophen-2-yl)methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-3-methylpyrrolidine-2-carboxamide.

What is the SMILES notation for N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[2-[[1-[(3-hydroxysulfanylthiophen-2-yl)methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-3-methylpyrrolidine-2-carboxamide?

The canonical SMILES for N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[2-[[1-[(3-hydroxysulfanylthiophen-2-yl)methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-3-methylpyrrolidine-2-carboxamide is C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)C1C(C)CCN1C(=O)C(NC(=O)NC(CNCc1sccc1SO)C(C)(C)C)C1(C)CCCCC1.

What is the InChIKey of N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[2-[[1-[(3-hydroxysulfanylthiophen-2-yl)methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-3-methylpyrrolidine-2-carboxamide?

The InChIKey is HFABBSVPXUIKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H58N6O6S2/c1-7-17-39-33(46)30(44)25(20-24-11-12-24)40-32(45)29-23(2)13-18-43(29)34(47)31(37(6)15-9-8-10-16-37)42-35(48)41-28(36(3,4)5)22-38-21-27-26(51-49)14-19-50-27/h7,14,19,23-25,28-29,31,38,49H,1,8-13,15-18,20-22H2,2-6H3,(H,39,46)(H,40,45)(H2,41,42,48).

What are the key properties of N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[2-[[1-[(3-hydroxysulfanylthiophen-2-yl)methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-3-methylpyrrolidine-2-carboxamide?

N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[2-[[1-[(3-hydroxysulfanylthiophen-2-yl)methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-3-methylpyrrolidine-2-carboxamide has a molecular weight of 747.04 g/mol, XLogP of 4.85, 17 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[2-[[1-[(3-hydroxysulfanylthiophen-2-yl)methylamino]-3,3-dimethylbutan-2-yl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-3-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143354459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).