(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C35H54N6O7S2 — CID 58821398

About (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 58821398) has the molecular formula C35H54N6O7S2 and a molecular weight of 734.99 g/mol. Its IUPAC name is (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 58821398
• Molecular Formula: C35H54N6O7S2
• Molecular Weight: 734.99 g/mol
• Exact Mass: 734.35
• IUPAC Name: (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CN(C[C@@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C)C1CCCCC1)S(=O)(=O)c1cccs1
• InChI: InChI=1S/C35H54N6O7S2/c1-34(2,3)29(39-33(46)38-24(21-11-8-7-9-12-21)19-40(6)50(47,48)25-13-10-16-49-25)32(45)41-18-22-26(35(22,4)5)27(41)31(44)37-23(17-20-14-15-20)28(42)30(36)43/h10,13,16,20-24,26-27,29H,7-9,11-12,14-15,17-19H2,1-6H3,(H2,36,43)(H,37,44)(H2,38,39,46)/t22-,23?,24+,26-,27-,29+/m0/s1
• InChIKey: ATWGLQZDYOHBFH-AGHUHZAZSA-N
• XLogP: 2.85
• TPSA: 188.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	734.99
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 58821398) is (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CN(C[C@@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C)C1CCCCC1)S(=O)(=O)c1cccs1.

What is the InChIKey of (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is ATWGLQZDYOHBFH-AGHUHZAZSA-N. The full InChI is InChI=1S/C35H54N6O7S2/c1-34(2,3)29(39-33(46)38-24(21-11-8-7-9-12-21)19-40(6)50(47,48)25-13-10-16-49-25)32(45)41-18-22-26(35(22,4)5)27(41)31(44)37-23(17-20-14-15-20)28(42)30(36)43/h10,13,16,20-24,26-27,29H,7-9,11-12,14-15,17-19H2,1-6H3,(H2,36,43)(H,37,44)(H2,38,39,46)/t22-,23?,24+,26-,27-,29+/m0/s1.

What are the key properties of (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 734.99 g/mol, XLogP of 2.85, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(1S)-1-cyclohexyl-2-[methyl(thiophen-2-ylsulfonyl)amino]ethyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 58821398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).