(1R,2S)-3-[(2S)-2-[[1-(2-tert-butylsulfonylethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C36H61N5O7S — CID 140511785

About (1R,2S)-3-[(2S)-2-[[1-(2-tert-butylsulfonylethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S)-3-[(2S)-2-[[1-(2-tert-butylsulfonylethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 140511785) has the molecular formula C36H61N5O7S and a molecular weight of 707.98 g/mol. Its IUPAC name is (1R,2S)-3-[(2S)-2-[[1-(2-tert-butylsulfonylethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S)-3-[(2S)-2-[[1-(2-tert-butylsulfonylethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 140511785
• Molecular Formula: C36H61N5O7S
• Molecular Weight: 707.98 g/mol
• Exact Mass: 707.43
• IUPAC Name: (1R,2S)-3-[(2S)-2-[[1-(2-tert-butylsulfonylethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](NC(=O)NC1(CCS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C36H61N5O7S/c1-11-16-24(27(42)30(44)37-20-12-2)38-29(43)26-25-23(35(25,9)10)22-41(26)31(45)28(33(3,4)5)39-32(46)40-36(17-14-13-15-18-36)19-21-49(47,48)34(6,7)8/h12,23-26,28H,2,11,13-22H2,1,3-10H3,(H,37,44)(H,38,43)(H2,39,40,46)/t23?,24?,25-,26-,28+/m0/s1
• InChIKey: QULWKOQYFFJRSE-BYLKVNDGSA-N
• XLogP: 3.65
• TPSA: 170.85 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	707.98
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-3-[(2S)-2-[[1-(2-tert-butylsulfonylethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S)-3-[(2S)-2-[[1-(2-tert-butylsulfonylethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 140511785) is (1R,2S)-3-[(2S)-2-[[1-(2-tert-butylsulfonylethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S)-3-[(2S)-2-[[1-(2-tert-butylsulfonylethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S)-3-[(2S)-2-[[1-(2-tert-butylsulfonylethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](NC(=O)NC1(CCS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C.

What is the InChIKey of (1R,2S)-3-[(2S)-2-[[1-(2-tert-butylsulfonylethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is QULWKOQYFFJRSE-BYLKVNDGSA-N. The full InChI is InChI=1S/C36H61N5O7S/c1-11-16-24(27(42)30(44)37-20-12-2)38-29(43)26-25-23(35(25,9)10)22-41(26)31(45)28(33(3,4)5)39-32(46)40-36(17-14-13-15-18-36)19-21-49(47,48)34(6,7)8/h12,23-26,28H,2,11,13-22H2,1,3-10H3,(H,37,44)(H,38,43)(H2,39,40,46)/t23?,24?,25-,26-,28+/m0/s1.

What are the key properties of (1R,2S)-3-[(2S)-2-[[1-(2-tert-butylsulfonylethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S)-3-[(2S)-2-[[1-(2-tert-butylsulfonylethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 707.98 g/mol, XLogP of 3.65, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-3-[(2S)-2-[[1-(2-tert-butylsulfonylethyl)cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 140511785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).