(2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.2.0]heptane-2-carboxamide

C32H53N5O7S — CID 143315233

About (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.2.0]heptane-2-carboxamide

(2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.2.0]heptane-2-carboxamide (PubChem CID 143315233) has the molecular formula C32H53N5O7S and a molecular weight of 651.87 g/mol. Its IUPAC name is (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.2.0]heptane-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.2.0]heptane-2-carboxamide
• PubChem CID: 143315233
• Molecular Formula: C32H53N5O7S
• Molecular Weight: 651.87 g/mol
• Exact Mass: 651.37
• IUPAC Name: (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.2.0]heptane-2-carboxamide
• SMILES: CC(C)(C)[C@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(=O)N1CC2CCC2[C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O
• InChI: InChI=1S/C32H53N5O7S/c1-30(2,3)25(35-29(42)36-32(14-8-7-9-15-32)18-45(43,44)31(4,5)6)28(41)37-17-20-12-13-21(20)23(37)27(40)34-22(16-19-10-11-19)24(38)26(33)39/h19-23,25H,7-18H2,1-6H3,(H2,33,39)(H,34,40)(H2,35,36,42)/t20?,21?,22?,23-,25+/m0/s1
• InChIKey: JJSQXFFPDJTCDK-VZEHBEODSA-N
• XLogP: 2.19
• TPSA: 184.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.87
LogP ≤ 5	2.19
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 (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.2.0]heptane-2-carboxamide?

The IUPAC name of (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.2.0]heptane-2-carboxamide (CID 143315233) is (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.2.0]heptane-2-carboxamide.

What is the SMILES notation for (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.2.0]heptane-2-carboxamide?

The canonical SMILES for (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.2.0]heptane-2-carboxamide is CC(C)(C)[C@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(=O)N1CC2CCC2[C@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O.

What is the InChIKey of (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.2.0]heptane-2-carboxamide?

The InChIKey is JJSQXFFPDJTCDK-VZEHBEODSA-N. The full InChI is InChI=1S/C32H53N5O7S/c1-30(2,3)25(35-29(42)36-32(14-8-7-9-15-32)18-45(43,44)31(4,5)6)28(41)37-17-20-12-13-21(20)23(37)27(40)34-22(16-19-10-11-19)24(38)26(33)39/h19-23,25H,7-18H2,1-6H3,(H2,33,39)(H,34,40)(H2,35,36,42)/t20?,21?,22?,23-,25+/m0/s1.

What are the key properties of (2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.2.0]heptane-2-carboxamide?

(2S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.2.0]heptane-2-carboxamide has a molecular weight of 651.87 g/mol, XLogP of 2.19, 11 rotatable bonds, 4 hydrogen bond donors, and 7 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-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-3-azabicyclo[3.2.0]heptane-2-carboxamide is sourced from PubChem (CID 143315233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).