(1R,2S,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[(2S)-2-[[(2S)-1-[benzenesulfonyl(methyl)amino]-3-methylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C35H52N6O7S — CID 70332334

About (1R,2S,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[(2S)-2-[[(2S)-1-[benzenesulfonyl(methyl)amino]-3-methylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[(2S)-2-[[(2S)-1-[benzenesulfonyl(methyl)amino]-3-methylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 70332334) has the molecular formula C35H52N6O7S and a molecular weight of 700.90 g/mol. Its IUPAC name is (1R,2S,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[(2S)-2-[[(2S)-1-[benzenesulfonyl(methyl)amino]-3-methylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[(2S)-2-[[(2S)-1-[benzenesulfonyl(methyl)amino]-3-methylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 70332334
• Molecular Formula: C35H52N6O7S
• Molecular Weight: 700.90 g/mol
• Exact Mass: 700.36
• IUPAC Name: (1R,2S,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[(2S)-2-[[(2S)-1-[benzenesulfonyl(methyl)amino]-3-methylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC(C)[C@@H](CN(C)S(=O)(=O)c1ccccc1)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C(=O)C(N)=O)C1CC1)C2(C)C)C1CCCCC1
• InChI: InChI=1S/C35H52N6O7S/c1-20(2)25(19-40(5)49(47,48)23-14-10-7-11-15-23)37-34(46)39-28(21-12-8-6-9-13-21)33(45)41-18-24-26(35(24,3)4)29(41)32(44)38-27(22-16-17-22)30(42)31(36)43/h7,10-11,14-15,20-22,24-29H,6,8-9,12-13,16-19H2,1-5H3,(H2,36,43)(H,38,44)(H2,37,39,46)/t24-,25+,26-,27?,28-,29-/m0/s1
• InChIKey: FPANGXLUTJKHFY-YWERFTNQSA-N
• XLogP: 2.01
• TPSA: 188.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	700.90
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[(2S)-2-[[(2S)-1-[benzenesulfonyl(methyl)amino]-3-methylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[(2S)-2-[[(2S)-1-[benzenesulfonyl(methyl)amino]-3-methylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 70332334) is (1R,2S,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[(2S)-2-[[(2S)-1-[benzenesulfonyl(methyl)amino]-3-methylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[(2S)-2-[[(2S)-1-[benzenesulfonyl(methyl)amino]-3-methylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[(2S)-2-[[(2S)-1-[benzenesulfonyl(methyl)amino]-3-methylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)[C@@H](CN(C)S(=O)(=O)c1ccccc1)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C(=O)C(N)=O)C1CC1)C2(C)C)C1CCCCC1.

What is the InChIKey of (1R,2S,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[(2S)-2-[[(2S)-1-[benzenesulfonyl(methyl)amino]-3-methylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is FPANGXLUTJKHFY-YWERFTNQSA-N. The full InChI is InChI=1S/C35H52N6O7S/c1-20(2)25(19-40(5)49(47,48)23-14-10-7-11-15-23)37-34(46)39-28(21-12-8-6-9-13-21)33(45)41-18-24-26(35(24,3)4)29(41)32(44)38-27(22-16-17-22)30(42)31(36)43/h7,10-11,14-15,20-22,24-29H,6,8-9,12-13,16-19H2,1-5H3,(H2,36,43)(H,38,44)(H2,37,39,46)/t24-,25+,26-,27?,28-,29-/m0/s1.

What are the key properties of (1R,2S,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[(2S)-2-[[(2S)-1-[benzenesulfonyl(methyl)amino]-3-methylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[(2S)-2-[[(2S)-1-[benzenesulfonyl(methyl)amino]-3-methylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 700.90 g/mol, XLogP of 2.01, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-(3-amino-1-cyclopropyl-2,3-dioxopropyl)-3-[(2S)-2-[[(2S)-1-[benzenesulfonyl(methyl)amino]-3-methylbutan-2-yl]carbamoylamino]-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 70332334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).