(2S)-3-[(2R)-2-[[1-[(1S)-1-tert-butylsulfonylethyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(2S)-2-ethyl-1-[2-(ethylamino)-2-oxoacetyl]cyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C39H65N5O7S — CID 25168697

About (2S)-3-[(2R)-2-[[1-[(1S)-1-tert-butylsulfonylethyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(2S)-2-ethyl-1-[2-(ethylamino)-2-oxoacetyl]cyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(2S)-3-[(2R)-2-[[1-[(1S)-1-tert-butylsulfonylethyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(2S)-2-ethyl-1-[2-(ethylamino)-2-oxoacetyl]cyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 25168697) has the molecular formula C39H65N5O7S and a molecular weight of 748.04 g/mol. Its IUPAC name is (2S)-3-[(2R)-2-[[1-[(1S)-1-tert-butylsulfonylethyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(2S)-2-ethyl-1-[2-(ethylamino)-2-oxoacetyl]cyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-3-[(2R)-2-[[1-[(1S)-1-tert-butylsulfonylethyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(2S)-2-ethyl-1-[2-(ethylamino)-2-oxoacetyl]cyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 25168697
• Molecular Formula: C39H65N5O7S
• Molecular Weight: 748.04 g/mol
• Exact Mass: 747.46
• IUPAC Name: (2S)-3-[(2R)-2-[[1-[(1S)-1-tert-butylsulfonylethyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(2S)-2-ethyl-1-[2-(ethylamino)-2-oxoacetyl]cyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CCNC(=O)C(=O)C1(NC(=O)[C@@H]2C3C(CN2C(=O)[C@H](NC(=O)NC2([C@H](C)S(=O)(=O)C(C)(C)C)CCCCC2)C2(C)CCCCC2)C3(C)C)C[C@@H]1CC
• InChI: InChI=1S/C39H65N5O7S/c1-10-25-22-39(25,30(45)32(47)40-11-2)42-31(46)28-27-26(36(27,7)8)23-44(28)33(48)29(37(9)18-14-12-15-19-37)41-34(49)43-38(20-16-13-17-21-38)24(3)52(50,51)35(4,5)6/h24-29H,10-23H2,1-9H3,(H,40,47)(H,42,46)(H2,41,43,49)/t24-,25-,26?,27?,28-,29-,39?/m0/s1
• InChIKey: FTIARLHMDVMAGO-KILHFBBKSA-N
• XLogP: 4.40
• TPSA: 170.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	748.04
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2R)-2-[[1-[(1S)-1-tert-butylsulfonylethyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(2S)-2-ethyl-1-[2-(ethylamino)-2-oxoacetyl]cyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (2S)-3-[(2R)-2-[[1-[(1S)-1-tert-butylsulfonylethyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(2S)-2-ethyl-1-[2-(ethylamino)-2-oxoacetyl]cyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 25168697) is (2S)-3-[(2R)-2-[[1-[(1S)-1-tert-butylsulfonylethyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(2S)-2-ethyl-1-[2-(ethylamino)-2-oxoacetyl]cyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (2S)-3-[(2R)-2-[[1-[(1S)-1-tert-butylsulfonylethyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(2S)-2-ethyl-1-[2-(ethylamino)-2-oxoacetyl]cyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (2S)-3-[(2R)-2-[[1-[(1S)-1-tert-butylsulfonylethyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(2S)-2-ethyl-1-[2-(ethylamino)-2-oxoacetyl]cyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CCNC(=O)C(=O)C1(NC(=O)[C@@H]2C3C(CN2C(=O)[C@H](NC(=O)NC2([C@H](C)S(=O)(=O)C(C)(C)C)CCCCC2)C2(C)CCCCC2)C3(C)C)C[C@@H]1CC.

What is the InChIKey of (2S)-3-[(2R)-2-[[1-[(1S)-1-tert-butylsulfonylethyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(2S)-2-ethyl-1-[2-(ethylamino)-2-oxoacetyl]cyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is FTIARLHMDVMAGO-KILHFBBKSA-N. The full InChI is InChI=1S/C39H65N5O7S/c1-10-25-22-39(25,30(45)32(47)40-11-2)42-31(46)28-27-26(36(27,7)8)23-44(28)33(48)29(37(9)18-14-12-15-19-37)41-34(49)43-38(20-16-13-17-21-38)24(3)52(50,51)35(4,5)6/h24-29H,10-23H2,1-9H3,(H,40,47)(H,42,46)(H2,41,43,49)/t24-,25-,26?,27?,28-,29-,39?/m0/s1.

What are the key properties of (2S)-3-[(2R)-2-[[1-[(1S)-1-tert-butylsulfonylethyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(2S)-2-ethyl-1-[2-(ethylamino)-2-oxoacetyl]cyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(2S)-3-[(2R)-2-[[1-[(1S)-1-tert-butylsulfonylethyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(2S)-2-ethyl-1-[2-(ethylamino)-2-oxoacetyl]cyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 748.04 g/mol, XLogP of 4.40, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[(2R)-2-[[1-[(1S)-1-tert-butylsulfonylethyl]cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-N-[(2S)-2-ethyl-1-[2-(ethylamino)-2-oxoacetyl]cyclopropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 25168697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).