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

C38H53F2N5O7S — CID 58766662

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

(1R,2S)-3-[(2S)-2-[[1-(benzenesulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(but-3-ynylamino)-6,6-difluoro-1,2-dioxohexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 58766662) has the molecular formula C38H53F2N5O7S and a molecular weight of 761.93 g/mol. Its IUPAC name is (1R,2S)-3-[(2S)-2-[[1-(benzenesulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(but-3-ynylamino)-6,6-difluoro-1,2-dioxohexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S)-3-[(2S)-2-[[1-(benzenesulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(but-3-ynylamino)-6,6-difluoro-1,2-dioxohexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 58766662
• Molecular Formula: C38H53F2N5O7S
• Molecular Weight: 761.93 g/mol
• Exact Mass: 761.36
• IUPAC Name: (1R,2S)-3-[(2S)-2-[[1-(benzenesulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(but-3-ynylamino)-6,6-difluoro-1,2-dioxohexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C#CCCNC(=O)C(=O)C(CCC(F)F)NC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)c3ccccc3)CCCCC1)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C38H53F2N5O7S/c1-7-8-21-41-33(48)30(46)26(17-18-27(39)40)42-32(47)29-28-25(37(28,5)6)22-45(29)34(49)31(36(2,3)4)43-35(50)44-38(19-13-10-14-20-38)23-53(51,52)24-15-11-9-12-16-24/h1,9,11-12,15-16,25-29,31H,8,10,13-14,17-23H2,2-6H3,(H,41,48)(H,42,47)(H2,43,44,50)/t25?,26?,28-,29-,31+/m0/s1
• InChIKey: HDRXGFJRMVTWMR-IPHRFHKFSA-N
• XLogP: 3.60
• TPSA: 170.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	761.93
LogP ≤ 5	3.60
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 (1R,2S)-3-[(2S)-2-[[1-(benzenesulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(but-3-ynylamino)-6,6-difluoro-1,2-dioxohexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S)-3-[(2S)-2-[[1-(benzenesulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(but-3-ynylamino)-6,6-difluoro-1,2-dioxohexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 58766662) is (1R,2S)-3-[(2S)-2-[[1-(benzenesulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(but-3-ynylamino)-6,6-difluoro-1,2-dioxohexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

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

The canonical SMILES for (1R,2S)-3-[(2S)-2-[[1-(benzenesulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(but-3-ynylamino)-6,6-difluoro-1,2-dioxohexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C#CCCNC(=O)C(=O)C(CCC(F)F)NC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)c3ccccc3)CCCCC1)C(C)(C)C)C2(C)C.

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

The InChIKey is HDRXGFJRMVTWMR-IPHRFHKFSA-N. The full InChI is InChI=1S/C38H53F2N5O7S/c1-7-8-21-41-33(48)30(46)26(17-18-27(39)40)42-32(47)29-28-25(37(28,5)6)22-45(29)34(49)31(36(2,3)4)43-35(50)44-38(19-13-10-14-20-38)23-53(51,52)24-15-11-9-12-16-24/h1,9,11-12,15-16,25-29,31H,8,10,13-14,17-23H2,2-6H3,(H,41,48)(H,42,47)(H2,43,44,50)/t25?,26?,28-,29-,31+/m0/s1.

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

(1R,2S)-3-[(2S)-2-[[1-(benzenesulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(but-3-ynylamino)-6,6-difluoro-1,2-dioxohexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 761.93 g/mol, XLogP of 3.60, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-3-[(2S)-2-[[1-(benzenesulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(but-3-ynylamino)-6,6-difluoro-1,2-dioxohexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 58766662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).