(2S)-3-[(2S)-2-[[1-(benzylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(but-3-ynylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C39H57N5O7S — CID 143314741

About (2S)-3-[(2S)-2-[[1-(benzylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(but-3-ynylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(2S)-3-[(2S)-2-[[1-(benzylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(but-3-ynylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 143314741) has the molecular formula C39H57N5O7S and a molecular weight of 739.98 g/mol. Its IUPAC name is (2S)-3-[(2S)-2-[[1-(benzylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(but-3-ynylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-3-[(2S)-2-[[1-(benzylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(but-3-ynylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 143314741
• Molecular Formula: C39H57N5O7S
• Molecular Weight: 739.98 g/mol
• Exact Mass: 739.40
• IUPAC Name: (2S)-3-[(2S)-2-[[1-(benzylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(but-3-ynylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C#CCCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1C2C(CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)Cc3ccccc3)CCCCC1)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C39H57N5O7S/c1-8-10-22-40-34(47)31(45)28(17-9-2)41-33(46)30-29-27(38(29,6)7)23-44(30)35(48)32(37(3,4)5)42-36(49)43-39(20-15-12-16-21-39)25-52(50,51)24-26-18-13-11-14-19-26/h1,11,13-14,18-19,27-30,32H,9-10,12,15-17,20-25H2,2-7H3,(H,40,47)(H,41,46)(H2,42,43,49)/t27?,28?,29?,30-,32+/m0/s1
• InChIKey: VZONOSVQSXBQHV-AMRHDSLHSA-N
• XLogP: 3.49
• TPSA: 170.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	739.98
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2S)-2-[[1-(benzylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(but-3-ynylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (2S)-3-[(2S)-2-[[1-(benzylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(but-3-ynylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 143314741) is (2S)-3-[(2S)-2-[[1-(benzylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(but-3-ynylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (2S)-3-[(2S)-2-[[1-(benzylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(but-3-ynylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (2S)-3-[(2S)-2-[[1-(benzylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(but-3-ynylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C#CCCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1C2C(CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)Cc3ccccc3)CCCCC1)C(C)(C)C)C2(C)C.

What is the InChIKey of (2S)-3-[(2S)-2-[[1-(benzylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(but-3-ynylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is VZONOSVQSXBQHV-AMRHDSLHSA-N. The full InChI is InChI=1S/C39H57N5O7S/c1-8-10-22-40-34(47)31(45)28(17-9-2)41-33(46)30-29-27(38(29,6)7)23-44(30)35(48)32(37(3,4)5)42-36(49)43-39(20-15-12-16-21-39)25-52(50,51)24-26-18-13-11-14-19-26/h1,11,13-14,18-19,27-30,32H,9-10,12,15-17,20-25H2,2-7H3,(H,40,47)(H,41,46)(H2,42,43,49)/t27?,28?,29?,30-,32+/m0/s1.

What are the key properties of (2S)-3-[(2S)-2-[[1-(benzylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(but-3-ynylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(2S)-3-[(2S)-2-[[1-(benzylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(but-3-ynylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 739.98 g/mol, XLogP of 3.49, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[(2S)-2-[[1-(benzylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(but-3-ynylamino)-1,2-dioxohexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 143314741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).