3-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1-cyclobutyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C39H63N5O7S — CID 123276688

About 3-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1-cyclobutyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

3-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1-cyclobutyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 123276688) has the molecular formula C39H63N5O7S and a molecular weight of 746.03 g/mol. Its IUPAC name is 3-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1-cyclobutyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: 3-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1-cyclobutyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 123276688
• Molecular Formula: C39H63N5O7S
• Molecular Weight: 746.03 g/mol
• Exact Mass: 745.44
• IUPAC Name: 3-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1-cyclobutyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(NC(=O)C1C2C(CN1C(=O)C(NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C1(C)CCCCC1)C2(C)C)C1CCC1
• InChI: InChI=1S/C39H63N5O7S/c1-8-22-40-33(47)30(45)28(25-16-15-17-25)41-32(46)29-27-26(37(27,5)6)23-44(29)34(48)31(38(7)18-11-9-12-19-38)42-35(49)43-39(20-13-10-14-21-39)24-52(50,51)36(2,3)4/h8,25-29,31H,1,9-24H2,2-7H3,(H,40,47)(H,41,46)(H2,42,43,49)
• InChIKey: QWDVPFNHHMHDEY-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 170.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• 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 3-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1-cyclobutyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of 3-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1-cyclobutyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 123276688) is 3-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1-cyclobutyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for 3-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1-cyclobutyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for 3-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1-cyclobutyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCNC(=O)C(=O)C(NC(=O)C1C2C(CN1C(=O)C(NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C1(C)CCCCC1)C2(C)C)C1CCC1.

What is the InChIKey of 3-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1-cyclobutyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is QWDVPFNHHMHDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H63N5O7S/c1-8-22-40-33(47)30(45)28(25-16-15-17-25)41-32(46)29-27-26(37(27,5)6)23-44(29)34(48)31(38(7)18-11-9-12-19-38)42-35(49)43-39(20-13-10-14-21-39)24-52(50,51)36(2,3)4/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 3-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1-cyclobutyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

3-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1-cyclobutyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 746.03 g/mol, XLogP of 4.18, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[1-cyclobutyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 123276688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).