N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[3,3-dimethyl-2-[[1-[(1-methylcyclohexyl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C39H63N5O7S — CID 70672456

About N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[3,3-dimethyl-2-[[1-[(1-methylcyclohexyl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[3,3-dimethyl-2-[[1-[(1-methylcyclohexyl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 70672456) has the molecular formula C39H63N5O7S and a molecular weight of 746.03 g/mol. Its IUPAC name is N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[3,3-dimethyl-2-[[1-[(1-methylcyclohexyl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[3,3-dimethyl-2-[[1-[(1-methylcyclohexyl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 70672456
• Molecular Formula: C39H63N5O7S
• Molecular Weight: 746.03 g/mol
• Exact Mass: 745.44
• IUPAC Name: N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[3,3-dimethyl-2-[[1-[(1-methylcyclohexyl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)C1C2C(CN1C(=O)C(NC(=O)NC1(CS(=O)(=O)C3(C)CCCCC3)CCCCC1)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C39H63N5O7S/c1-8-21-40-33(47)30(45)27(22-25-15-16-25)41-32(46)29-28-26(37(28,5)6)23-44(29)34(48)31(36(2,3)4)42-35(49)43-39(19-13-10-14-20-39)24-52(50,51)38(7)17-11-9-12-18-38/h8,25-29,31H,1,9-24H2,2-7H3,(H,40,47)(H,41,46)(H2,42,43,49)
• InChIKey: JAJJIWBAGADEQA-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 170.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	746.03
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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]-3-[3,3-dimethyl-2-[[1-[(1-methylcyclohexyl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[3,3-dimethyl-2-[[1-[(1-methylcyclohexyl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 70672456) is N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[3,3-dimethyl-2-[[1-[(1-methylcyclohexyl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[3,3-dimethyl-2-[[1-[(1-methylcyclohexyl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[3,3-dimethyl-2-[[1-[(1-methylcyclohexyl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCNC(=O)C(=O)C(CC1CC1)NC(=O)C1C2C(CN1C(=O)C(NC(=O)NC1(CS(=O)(=O)C3(C)CCCCC3)CCCCC1)C(C)(C)C)C2(C)C.

What is the InChIKey of N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[3,3-dimethyl-2-[[1-[(1-methylcyclohexyl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is JAJJIWBAGADEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H63N5O7S/c1-8-21-40-33(47)30(45)27(22-25-15-16-25)41-32(46)29-28-26(37(28,5)6)23-44(29)34(48)31(36(2,3)4)42-35(49)43-39(19-13-10-14-20-39)24-52(50,51)38(7)17-11-9-12-18-38/h8,25-29,31H,1,9-24H2,2-7H3,(H,40,47)(H,41,46)(H2,42,43,49).

What are the key properties of N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[3,3-dimethyl-2-[[1-[(1-methylcyclohexyl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-3-[3,3-dimethyl-2-[[1-[(1-methylcyclohexyl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 746.03 g/mol, XLogP of 4.18, 14 rotatable bonds, 4 hydrogen bond donors, and 7 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]-3-[3,3-dimethyl-2-[[1-[(1-methylcyclohexyl)sulfonylmethyl]cyclohexyl]carbamoylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 70672456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).