(3S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-3,3-dimethyl-2-[[1-(2-methylsulfanylethyl)cyclohexyl]carbamoylamino]butanoyl]-5,5-dimethyl-2-azabicyclo[2.1.1]hexane-3-carboxamide

C31H51N5O5S — CID 143105926

About (3S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-3,3-dimethyl-2-[[1-(2-methylsulfanylethyl)cyclohexyl]carbamoylamino]butanoyl]-5,5-dimethyl-2-azabicyclo[2.1.1]hexane-3-carboxamide

(3S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-3,3-dimethyl-2-[[1-(2-methylsulfanylethyl)cyclohexyl]carbamoylamino]butanoyl]-5,5-dimethyl-2-azabicyclo[2.1.1]hexane-3-carboxamide (PubChem CID 143105926) has the molecular formula C31H51N5O5S and a molecular weight of 605.85 g/mol. Its IUPAC name is (3S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-3,3-dimethyl-2-[[1-(2-methylsulfanylethyl)cyclohexyl]carbamoylamino]butanoyl]-5,5-dimethyl-2-azabicyclo[2.1.1]hexane-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-3,3-dimethyl-2-[[1-(2-methylsulfanylethyl)cyclohexyl]carbamoylamino]butanoyl]-5,5-dimethyl-2-azabicyclo[2.1.1]hexane-3-carboxamide
• PubChem CID: 143105926
• Molecular Formula: C31H51N5O5S
• Molecular Weight: 605.85 g/mol
• Exact Mass: 605.36
• IUPAC Name: (3S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-3,3-dimethyl-2-[[1-(2-methylsulfanylethyl)cyclohexyl]carbamoylamino]butanoyl]-5,5-dimethyl-2-azabicyclo[2.1.1]hexane-3-carboxamide
• SMILES: CSCCC1(NC(=O)N[C@H](C(=O)N2C3CC([C@H]2C(=O)NC(CC2CC2)C(=O)C(N)=O)C3(C)C)C(C)(C)C)CCCCC1
• InChI: InChI=1S/C31H51N5O5S/c1-29(2,3)24(34-28(41)35-31(14-15-42-6)12-8-7-9-13-31)27(40)36-21-17-19(30(21,4)5)22(36)26(39)33-20(16-18-10-11-18)23(37)25(32)38/h18-22,24H,7-17H2,1-6H3,(H2,32,38)(H,33,39)(H2,34,35,41)/t19?,20?,21?,22-,24+/m0/s1
• InChIKey: CVAGRKQMIUQCTM-TZCGXBFMSA-N
• XLogP: 3.12
• TPSA: 150.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.85
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-3,3-dimethyl-2-[[1-(2-methylsulfanylethyl)cyclohexyl]carbamoylamino]butanoyl]-5,5-dimethyl-2-azabicyclo[2.1.1]hexane-3-carboxamide?

The IUPAC name of (3S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-3,3-dimethyl-2-[[1-(2-methylsulfanylethyl)cyclohexyl]carbamoylamino]butanoyl]-5,5-dimethyl-2-azabicyclo[2.1.1]hexane-3-carboxamide (CID 143105926) is (3S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-3,3-dimethyl-2-[[1-(2-methylsulfanylethyl)cyclohexyl]carbamoylamino]butanoyl]-5,5-dimethyl-2-azabicyclo[2.1.1]hexane-3-carboxamide.

What is the SMILES notation for (3S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-3,3-dimethyl-2-[[1-(2-methylsulfanylethyl)cyclohexyl]carbamoylamino]butanoyl]-5,5-dimethyl-2-azabicyclo[2.1.1]hexane-3-carboxamide?

The canonical SMILES for (3S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-3,3-dimethyl-2-[[1-(2-methylsulfanylethyl)cyclohexyl]carbamoylamino]butanoyl]-5,5-dimethyl-2-azabicyclo[2.1.1]hexane-3-carboxamide is CSCCC1(NC(=O)N[C@H](C(=O)N2C3CC([C@H]2C(=O)NC(CC2CC2)C(=O)C(N)=O)C3(C)C)C(C)(C)C)CCCCC1.

What is the InChIKey of (3S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-3,3-dimethyl-2-[[1-(2-methylsulfanylethyl)cyclohexyl]carbamoylamino]butanoyl]-5,5-dimethyl-2-azabicyclo[2.1.1]hexane-3-carboxamide?

The InChIKey is CVAGRKQMIUQCTM-TZCGXBFMSA-N. The full InChI is InChI=1S/C31H51N5O5S/c1-29(2,3)24(34-28(41)35-31(14-15-42-6)12-8-7-9-13-31)27(40)36-21-17-19(30(21,4)5)22(36)26(39)33-20(16-18-10-11-18)23(37)25(32)38/h18-22,24H,7-17H2,1-6H3,(H2,32,38)(H,33,39)(H2,34,35,41)/t19?,20?,21?,22-,24+/m0/s1.

What are the key properties of (3S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-3,3-dimethyl-2-[[1-(2-methylsulfanylethyl)cyclohexyl]carbamoylamino]butanoyl]-5,5-dimethyl-2-azabicyclo[2.1.1]hexane-3-carboxamide?

(3S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-3,3-dimethyl-2-[[1-(2-methylsulfanylethyl)cyclohexyl]carbamoylamino]butanoyl]-5,5-dimethyl-2-azabicyclo[2.1.1]hexane-3-carboxamide has a molecular weight of 605.85 g/mol, XLogP of 3.12, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-2-[(2S)-3,3-dimethyl-2-[[1-(2-methylsulfanylethyl)cyclohexyl]carbamoylamino]butanoyl]-5,5-dimethyl-2-azabicyclo[2.1.1]hexane-3-carboxamide is sourced from PubChem (CID 143105926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).