(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl-(2-methylphenyl)sulfonylamino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C39H62N6O7S — CID 58821415

About (1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl-(2-methylphenyl)sulfonylamino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl-(2-methylphenyl)sulfonylamino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 58821415) has the molecular formula C39H62N6O7S and a molecular weight of 759.03 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl-(2-methylphenyl)sulfonylamino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl-(2-methylphenyl)sulfonylamino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 58821415
• Molecular Formula: C39H62N6O7S
• Molecular Weight: 759.03 g/mol
• Exact Mass: 758.44
• IUPAC Name: (1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl-(2-methylphenyl)sulfonylamino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(=O)(=O)c1ccccc1C)C(C)(C)C)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C39H62N6O7S/c1-13-15-19-26(31(46)34(48)40-21-14-2)41-33(47)30-29-25(39(29,10)11)22-45(30)35(49)32(38(7,8)9)43-36(50)42-28(37(4,5)6)23-44(12)53(51,52)27-20-17-16-18-24(27)3/h14,16-18,20,25-26,28-30,32H,2,13,15,19,21-23H2,1,3-12H3,(H,40,48)(H,41,47)(H2,42,43,50)/t25-,26?,28+,29-,30-,32+/m0/s1
• InChIKey: OIQXNCXGARYSGZ-UCHUKXEDSA-N
• XLogP: 3.77
• TPSA: 174.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	759.03
LogP ≤ 5	3.77
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,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl-(2-methylphenyl)sulfonylamino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl-(2-methylphenyl)sulfonylamino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 58821415) is (1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl-(2-methylphenyl)sulfonylamino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl-(2-methylphenyl)sulfonylamino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl-(2-methylphenyl)sulfonylamino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(=O)(=O)c1ccccc1C)C(C)(C)C)C(C)(C)C)C2(C)C.

What is the InChIKey of (1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl-(2-methylphenyl)sulfonylamino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is OIQXNCXGARYSGZ-UCHUKXEDSA-N. The full InChI is InChI=1S/C39H62N6O7S/c1-13-15-19-26(31(46)34(48)40-21-14-2)41-33(47)30-29-25(39(29,10)11)22-45(30)35(49)32(38(7,8)9)43-36(50)42-28(37(4,5)6)23-44(12)53(51,52)27-20-17-16-18-24(27)3/h14,16-18,20,25-26,28-30,32H,2,13,15,19,21-23H2,1,3-12H3,(H,40,48)(H,41,47)(H2,42,43,50)/t25-,26?,28+,29-,30-,32+/m0/s1.

What are the key properties of (1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl-(2-methylphenyl)sulfonylamino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl-(2-methylphenyl)sulfonylamino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 759.03 g/mol, XLogP of 3.77, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-[methyl-(2-methylphenyl)sulfonylamino]butan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 58821415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).