(1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-[cyclopropylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C35H58N6O7S — CID 58821849

About (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-[cyclopropylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-[cyclopropylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 58821849) has the molecular formula C35H58N6O7S and a molecular weight of 706.95 g/mol. Its IUPAC name is (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-[cyclopropylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-[cyclopropylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 58821849
• Molecular Formula: C35H58N6O7S
• Molecular Weight: 706.95 g/mol
• Exact Mass: 706.41
• IUPAC Name: (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-[cyclopropylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-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(CC1CCC1)C(=O)C(N)=O)C2(C)C)C1CCCCC1)C(C)(C)C)S(=O)(=O)C1CC1
• InChI: InChI=1S/C35H58N6O7S/c1-34(2,3)25(19-40(6)49(47,48)22-15-16-22)38-33(46)39-27(21-13-8-7-9-14-21)32(45)41-18-23-26(35(23,4)5)28(41)31(44)37-24(29(42)30(36)43)17-20-11-10-12-20/h20-28H,7-19H2,1-6H3,(H2,36,43)(H,37,44)(H2,38,39,46)/t23-,24?,25+,26-,27-,28-/m0/s1
• InChIKey: ADPRRSVOYFPGPF-RSNFNAQCSA-N
• XLogP: 2.29
• 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	706.95
LogP ≤ 5	2.29
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-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-[cyclopropylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-[cyclopropylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 58821849) is (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-[cyclopropylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-[cyclopropylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-[cyclopropylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-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(CC1CCC1)C(=O)C(N)=O)C2(C)C)C1CCCCC1)C(C)(C)C)S(=O)(=O)C1CC1.

What is the InChIKey of (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-[cyclopropylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is ADPRRSVOYFPGPF-RSNFNAQCSA-N. The full InChI is InChI=1S/C35H58N6O7S/c1-34(2,3)25(19-40(6)49(47,48)22-15-16-22)38-33(46)39-27(21-13-8-7-9-14-21)32(45)41-18-23-26(35(23,4)5)28(41)31(44)37-24(29(42)30(36)43)17-20-11-10-12-20/h20-28H,7-19H2,1-6H3,(H2,36,43)(H,37,44)(H2,38,39,46)/t23-,24?,25+,26-,27-,28-/m0/s1.

What are the key properties of (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-[cyclopropylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-[cyclopropylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 706.95 g/mol, XLogP of 2.29, 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-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-cyclohexyl-2-[[(2S)-1-[cyclopropylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 58821849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).