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

C34H58N6O7S — CID 58821789

About (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-[cyclopropylsulfonyl(methyl)amino]-4,4-dimethylpentan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-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-[[(2S)-1-[cyclopropylsulfonyl(methyl)amino]-4,4-dimethylpentan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 58821789) has the molecular formula C34H58N6O7S and a molecular weight of 694.94 g/mol. Its IUPAC name is (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-[cyclopropylsulfonyl(methyl)amino]-4,4-dimethylpentan-2-yl]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-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-[cyclopropylsulfonyl(methyl)amino]-4,4-dimethylpentan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 58821789
• Molecular Formula: C34H58N6O7S
• Molecular Weight: 694.94 g/mol
• Exact Mass: 694.41
• IUPAC Name: (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-[cyclopropylsulfonyl(methyl)amino]-4,4-dimethylpentan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CN(C[C@H](CC(C)(C)C)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)C(C)(C)C)S(=O)(=O)C1CC1
• InChI: InChI=1S/C34H58N6O7S/c1-32(2,3)16-20(17-39(9)48(46,47)21-13-14-21)36-31(45)38-27(33(4,5)6)30(44)40-18-22-24(34(22,7)8)25(40)29(43)37-23(26(41)28(35)42)15-19-11-10-12-19/h19-25,27H,10-18H2,1-9H3,(H2,35,42)(H,37,43)(H2,36,38,45)/t20-,22-,23?,24-,25-,27+/m0/s1
• InChIKey: CVPUCSMSWYHGGC-SWYRPFJZSA-N
• XLogP: 2.14
• TPSA: 188.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	694.94
LogP ≤ 5	2.14
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-[[(2S)-1-[cyclopropylsulfonyl(methyl)amino]-4,4-dimethylpentan-2-yl]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-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-[cyclopropylsulfonyl(methyl)amino]-4,4-dimethylpentan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 58821789) is (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-[cyclopropylsulfonyl(methyl)amino]-4,4-dimethylpentan-2-yl]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-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-[cyclopropylsulfonyl(methyl)amino]-4,4-dimethylpentan-2-yl]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-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-[cyclopropylsulfonyl(methyl)amino]-4,4-dimethylpentan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CN(C[C@H](CC(C)(C)C)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)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-[[(2S)-1-[cyclopropylsulfonyl(methyl)amino]-4,4-dimethylpentan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is CVPUCSMSWYHGGC-SWYRPFJZSA-N. The full InChI is InChI=1S/C34H58N6O7S/c1-32(2,3)16-20(17-39(9)48(46,47)21-13-14-21)36-31(45)38-27(33(4,5)6)30(44)40-18-22-24(34(22,7)8)25(40)29(43)37-23(26(41)28(35)42)15-19-11-10-12-19/h19-25,27H,10-18H2,1-9H3,(H2,35,42)(H,37,43)(H2,36,38,45)/t20-,22-,23?,24-,25-,27+/m0/s1.

What are the key properties of (1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[(2S)-1-[cyclopropylsulfonyl(methyl)amino]-4,4-dimethylpentan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-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-[[(2S)-1-[cyclopropylsulfonyl(methyl)amino]-4,4-dimethylpentan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 694.94 g/mol, XLogP of 2.14, 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-[[(2S)-1-[cyclopropylsulfonyl(methyl)amino]-4,4-dimethylpentan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 58821789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).