(1R,2S,5S)-3-[(2S)-2-[[1-(benzenesulfonylmethyl)cyclopentyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(but-3-ynylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C38H53F2N5O7S — CID 11571349

About (1R,2S,5S)-3-[(2S)-2-[[1-(benzenesulfonylmethyl)cyclopentyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(but-3-ynylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[(2S)-2-[[1-(benzenesulfonylmethyl)cyclopentyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(but-3-ynylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 11571349) has the molecular formula C38H53F2N5O7S and a molecular weight of 761.93 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-[[1-(benzenesulfonylmethyl)cyclopentyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(but-3-ynylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-3-[(2S)-2-[[1-(benzenesulfonylmethyl)cyclopentyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(but-3-ynylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 11571349
• Molecular Formula: C38H53F2N5O7S
• Molecular Weight: 761.93 g/mol
• Exact Mass: 761.36
• IUPAC Name: (1R,2S,5S)-3-[(2S)-2-[[1-(benzenesulfonylmethyl)cyclopentyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(but-3-ynylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C#CCCNC(=O)C(=O)C(CCC(C)(F)F)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)c3ccccc3)CCCC1)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C38H53F2N5O7S/c1-8-9-21-41-32(48)29(46)26(17-20-37(7,39)40)42-31(47)28-27-25(36(27,5)6)22-45(28)33(49)30(35(2,3)4)43-34(50)44-38(18-13-14-19-38)23-53(51,52)24-15-11-10-12-16-24/h1,10-12,15-16,25-28,30H,9,13-14,17-23H2,2-7H3,(H,41,48)(H,42,47)(H2,43,44,50)/t25-,26?,27-,28-,30+/m0/s1
• InChIKey: AZLYPYCQARBQLB-RPCOGSIZSA-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,5S)-3-[(2S)-2-[[1-(benzenesulfonylmethyl)cyclopentyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(but-3-ynylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-3-[(2S)-2-[[1-(benzenesulfonylmethyl)cyclopentyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(but-3-ynylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 11571349) is (1R,2S,5S)-3-[(2S)-2-[[1-(benzenesulfonylmethyl)cyclopentyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(but-3-ynylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-3-[(2S)-2-[[1-(benzenesulfonylmethyl)cyclopentyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(but-3-ynylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-3-[(2S)-2-[[1-(benzenesulfonylmethyl)cyclopentyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(but-3-ynylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C#CCCNC(=O)C(=O)C(CCC(C)(F)F)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)c3ccccc3)CCCC1)C(C)(C)C)C2(C)C.

What is the InChIKey of (1R,2S,5S)-3-[(2S)-2-[[1-(benzenesulfonylmethyl)cyclopentyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(but-3-ynylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

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

What are the key properties of (1R,2S,5S)-3-[(2S)-2-[[1-(benzenesulfonylmethyl)cyclopentyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(but-3-ynylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-3-[(2S)-2-[[1-(benzenesulfonylmethyl)cyclopentyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(but-3-ynylamino)-6,6-difluoro-1,2-dioxoheptan-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,5S)-3-[(2S)-2-[[1-(benzenesulfonylmethyl)cyclopentyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-(but-3-ynylamino)-6,6-difluoro-1,2-dioxoheptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 11571349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).