(1R)-N-[1-(benzenesulfonylcarbamoyl)cyclopropyl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C74H109N11O16S5 — CID 159241142

About (1R)-N-[1-(benzenesulfonylcarbamoyl)cyclopropyl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R)-N-[1-(benzenesulfonylcarbamoyl)cyclopropyl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 159241142) has the molecular formula C74H109N11O16S5 and a molecular weight of 1569.08 g/mol. Its IUPAC name is (1R)-N-[1-(benzenesulfonylcarbamoyl)cyclopropyl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R)-N-[1-(benzenesulfonylcarbamoyl)cyclopropyl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 159241142
• Molecular Formula: C74H109N11O16S5
• Molecular Weight: 1569.08 g/mol
• Exact Mass: 1567.67
• IUPAC Name: (1R)-N-[1-(benzenesulfonylcarbamoyl)cyclopropyl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C=CC1C[C@]1(NC(=O)C1[C@@H]2C(CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)NS(=O)(=O)c1ccccc1.CN(C[C@@H](NC(=O)N[C@H](C(=O)N1CC2[C@@H](C1C(=O)NC1(C(=O)NS(=O)(=O)c3ccccc3)CC1)C2(C)C)C(C)(C)C)C(C)(C)C)S(=O)(=O)c1cccs1
• InChI: InChI=1S/C38H57N5O8S2.C36H52N6O8S3/c1-10-24-21-38(24,32(46)42-53(50,51)25-17-13-11-14-18-25)40-30(44)28-27-26(36(27,8)9)22-43(28)31(45)29(34(2,3)4)39-33(47)41-37(19-15-12-16-20-37)23-52(48,49)35(5,6)7;1-33(2,3)24(21-41(9)53(49,50)25-16-13-19-51-25)37-32(46)38-28(34(4,5)6)30(44)42-20-23-26(35(23,7)8)27(42)29(43)39-36(17-18-36)31(45)40-52(47,48)22-14-11-10-12-15-22/h10-11,13-14,17-18,24,26-29H,1,12,15-16,19-23H2,2-9H3,(H,40,44)(H,42,46)(H2,39,41,47);10-16,19,23-24,26-28H,17-18,20-21H2,1-9H3,(H,39,43)(H,40,45)(H2,37,38,46)/t24?,26?,27-,28?,29+,38+;23?,24-,26+,27?,28-/m01/s1
• InChIKey: KUCPDPVFBWIIFM-NRQYPSBRSA-N
• XLogP: 6.80
• TPSA: 379.08 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 23
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1569.08
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[1-(benzenesulfonylcarbamoyl)cyclopropyl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R)-N-[1-(benzenesulfonylcarbamoyl)cyclopropyl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 159241142) is (1R)-N-[1-(benzenesulfonylcarbamoyl)cyclopropyl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R)-N-[1-(benzenesulfonylcarbamoyl)cyclopropyl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R)-N-[1-(benzenesulfonylcarbamoyl)cyclopropyl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CC1C[C@]1(NC(=O)C1[C@@H]2C(CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)NS(=O)(=O)c1ccccc1.CN(C[C@@H](NC(=O)N[C@H](C(=O)N1CC2[C@@H](C1C(=O)NC1(C(=O)NS(=O)(=O)c3ccccc3)CC1)C2(C)C)C(C)(C)C)C(C)(C)C)S(=O)(=O)c1cccs1.

What is the InChIKey of (1R)-N-[1-(benzenesulfonylcarbamoyl)cyclopropyl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is KUCPDPVFBWIIFM-NRQYPSBRSA-N. The full InChI is InChI=1S/C38H57N5O8S2.C36H52N6O8S3/c1-10-24-21-38(24,32(46)42-53(50,51)25-17-13-11-14-18-25)40-30(44)28-27-26(36(27,8)9)22-43(28)31(45)29(34(2,3)4)39-33(47)41-37(19-15-12-16-20-37)23-52(48,49)35(5,6)7;1-33(2,3)24(21-41(9)53(49,50)25-16-13-19-51-25)37-32(46)38-28(34(4,5)6)30(44)42-20-23-26(35(23,7)8)27(42)29(43)39-36(17-18-36)31(45)40-52(47,48)22-14-11-10-12-15-22/h10-11,13-14,17-18,24,26-29H,1,12,15-16,19-23H2,2-9H3,(H,40,44)(H,42,46)(H2,39,41,47);10-16,19,23-24,26-28H,17-18,20-21H2,1-9H3,(H,39,43)(H,40,45)(H2,37,38,46)/t24?,26?,27-,28?,29+,38+;23?,24-,26+,27?,28-/m01/s1.

What are the key properties of (1R)-N-[1-(benzenesulfonylcarbamoyl)cyclopropyl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R)-N-[1-(benzenesulfonylcarbamoyl)cyclopropyl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 1569.08 g/mol, XLogP of 6.80, 23 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-N-[1-(benzenesulfonylcarbamoyl)cyclopropyl]-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl(thiophen-2-ylsulfonyl)amino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R)-N-[(1R)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 159241142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).