(2S)-3-[2-[[(2S)-1-[tert-butyl(methyl)sulfamoyl]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2-hydroxy-1-oxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C35H64N6O7S — CID 58814913

About (2S)-3-[2-[[(2S)-1-[tert-butyl(methyl)sulfamoyl]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2-hydroxy-1-oxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(2S)-3-[2-[[(2S)-1-[tert-butyl(methyl)sulfamoyl]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2-hydroxy-1-oxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 58814913) has the molecular formula C35H64N6O7S and a molecular weight of 713.00 g/mol. Its IUPAC name is (2S)-3-[2-[[(2S)-1-[tert-butyl(methyl)sulfamoyl]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2-hydroxy-1-oxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-3-[2-[[(2S)-1-[tert-butyl(methyl)sulfamoyl]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2-hydroxy-1-oxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 58814913
• Molecular Formula: C35H64N6O7S
• Molecular Weight: 713.00 g/mol
• Exact Mass: 712.46
• IUPAC Name: (2S)-3-[2-[[(2S)-1-[tert-butyl(methyl)sulfamoyl]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2-hydroxy-1-oxo-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]1C2C(CN1C(=O)C(NC(=O)N[C@H](CS(=O)(=O)N(C)C(C)(C)C)C(C)(C)C)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C35H64N6O7S/c1-15-17-22(26(42)29(44)36-18-16-2)37-28(43)25-24-21(35(24,12)13)19-41(25)30(45)27(33(6,7)8)39-31(46)38-23(32(3,4)5)20-49(47,48)40(14)34(9,10)11/h16,21-27,42H,2,15,17-20H2,1,3-14H3,(H,36,44)(H,37,43)(H2,38,39,46)/t21?,22?,23-,24?,25+,26?,27?/m1/s1
• InChIKey: UFAKQJKPBUXZRK-GUGSNBHVSA-N
• XLogP: 2.61
• TPSA: 177.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	713.00
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[2-[[(2S)-1-[tert-butyl(methyl)sulfamoyl]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2-hydroxy-1-oxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (2S)-3-[2-[[(2S)-1-[tert-butyl(methyl)sulfamoyl]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2-hydroxy-1-oxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 58814913) is (2S)-3-[2-[[(2S)-1-[tert-butyl(methyl)sulfamoyl]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2-hydroxy-1-oxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (2S)-3-[2-[[(2S)-1-[tert-butyl(methyl)sulfamoyl]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2-hydroxy-1-oxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (2S)-3-[2-[[(2S)-1-[tert-butyl(methyl)sulfamoyl]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2-hydroxy-1-oxo-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]1C2C(CN1C(=O)C(NC(=O)N[C@H](CS(=O)(=O)N(C)C(C)(C)C)C(C)(C)C)C(C)(C)C)C2(C)C.

What is the InChIKey of (2S)-3-[2-[[(2S)-1-[tert-butyl(methyl)sulfamoyl]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2-hydroxy-1-oxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is UFAKQJKPBUXZRK-GUGSNBHVSA-N. The full InChI is InChI=1S/C35H64N6O7S/c1-15-17-22(26(42)29(44)36-18-16-2)37-28(43)25-24-21(35(24,12)13)19-41(25)30(45)27(33(6,7)8)39-31(46)38-23(32(3,4)5)20-49(47,48)40(14)34(9,10)11/h16,21-27,42H,2,15,17-20H2,1,3-14H3,(H,36,44)(H,37,43)(H2,38,39,46)/t21?,22?,23-,24?,25+,26?,27?/m1/s1.

What are the key properties of (2S)-3-[2-[[(2S)-1-[tert-butyl(methyl)sulfamoyl]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2-hydroxy-1-oxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(2S)-3-[2-[[(2S)-1-[tert-butyl(methyl)sulfamoyl]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2-hydroxy-1-oxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 713.00 g/mol, XLogP of 2.61, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[2-[[(2S)-1-[tert-butyl(methyl)sulfamoyl]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[2-hydroxy-1-oxo-1-(prop-2-enylamino)hexan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 58814913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).