(2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-[(3-hydroxyphenyl)sulfonylmethyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C35H51N5O8S — CID 70319516

About (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-[(3-hydroxyphenyl)sulfonylmethyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-[(3-hydroxyphenyl)sulfonylmethyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 70319516) has the molecular formula C35H51N5O8S and a molecular weight of 701.89 g/mol. Its IUPAC name is (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-[(3-hydroxyphenyl)sulfonylmethyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-[(3-hydroxyphenyl)sulfonylmethyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 70319516
• Molecular Formula: C35H51N5O8S
• Molecular Weight: 701.89 g/mol
• Exact Mass: 701.35
• IUPAC Name: (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-[(3-hydroxyphenyl)sulfonylmethyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC1(C)C2CN(C(=O)[C@@H](NC(=O)NC3(CS(=O)(=O)c4cccc(O)c4)CCCCC3)C(C)(C)C)[C@H](C(=O)NC(CC3CC3)C(=O)C(N)=O)C21
• InChI: InChI=1S/C35H51N5O8S/c1-33(2,3)28(38-32(46)39-35(14-7-6-8-15-35)19-49(47,48)22-11-9-10-21(41)17-22)31(45)40-18-23-25(34(23,4)5)26(40)30(44)37-24(16-20-12-13-20)27(42)29(36)43/h9-11,17,20,23-26,28,41H,6-8,12-16,18-19H2,1-5H3,(H2,36,43)(H,37,44)(H2,38,39,46)/t23?,24?,25?,26-,28+/m0/s1
• InChIKey: IJYZBPSLQQNSPX-WGMSXAEXSA-N
• XLogP: 2.40
• TPSA: 205.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	701.89
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	5
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 (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-[(3-hydroxyphenyl)sulfonylmethyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-[(3-hydroxyphenyl)sulfonylmethyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 70319516) is (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-[(3-hydroxyphenyl)sulfonylmethyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

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

The canonical SMILES for (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-[(3-hydroxyphenyl)sulfonylmethyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC1(C)C2CN(C(=O)[C@@H](NC(=O)NC3(CS(=O)(=O)c4cccc(O)c4)CCCCC3)C(C)(C)C)[C@H](C(=O)NC(CC3CC3)C(=O)C(N)=O)C21.

What is the InChIKey of (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-[(3-hydroxyphenyl)sulfonylmethyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is IJYZBPSLQQNSPX-WGMSXAEXSA-N. The full InChI is InChI=1S/C35H51N5O8S/c1-33(2,3)28(38-32(46)39-35(14-7-6-8-15-35)19-49(47,48)22-11-9-10-21(41)17-22)31(45)40-18-23-25(34(23,4)5)26(40)30(44)37-24(16-20-12-13-20)27(42)29(36)43/h9-11,17,20,23-26,28,41H,6-8,12-16,18-19H2,1-5H3,(H2,36,43)(H,37,44)(H2,38,39,46)/t23?,24?,25?,26-,28+/m0/s1.

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

(2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-[(3-hydroxyphenyl)sulfonylmethyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 701.89 g/mol, XLogP of 2.40, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-[(3-hydroxyphenyl)sulfonylmethyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 70319516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).