(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[benzenesulfonyl(methyl)amino]-3-methylbutan-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

C37H58N6O7S — CID 58821528

About (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[benzenesulfonyl(methyl)amino]-3-methylbutan-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)-1-[benzenesulfonyl(methyl)amino]-3-methylbutan-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 58821528) has the molecular formula C37H58N6O7S and a molecular weight of 730.97 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[benzenesulfonyl(methyl)amino]-3-methylbutan-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)-1-[benzenesulfonyl(methyl)amino]-3-methylbutan-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: 58821528
• Molecular Formula: C37H58N6O7S
• Molecular Weight: 730.97 g/mol
• Exact Mass: 730.41
• IUPAC Name: (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[benzenesulfonyl(methyl)amino]-3-methylbutan-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)c1ccccc1)C(C)C)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C37H58N6O7S/c1-11-13-19-26(30(44)33(46)38-20-12-2)39-32(45)29-28-25(37(28,8)9)21-43(29)34(47)31(36(5,6)7)41-35(48)40-27(23(3)4)22-42(10)51(49,50)24-17-15-14-16-18-24/h12,14-18,23,25-29,31H,2,11,13,19-22H2,1,3-10H3,(H,38,46)(H,39,45)(H2,40,41,48)/t25-,26?,27+,28-,29-,31+/m0/s1
• InChIKey: IKYIMAMDVBACJC-VADISOAXSA-N
• XLogP: 3.07
• TPSA: 174.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	730.97
LogP ≤ 5	3.07
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)-1-[benzenesulfonyl(methyl)amino]-3-methylbutan-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)-1-[benzenesulfonyl(methyl)amino]-3-methylbutan-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 58821528) is (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[benzenesulfonyl(methyl)amino]-3-methylbutan-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)-1-[benzenesulfonyl(methyl)amino]-3-methylbutan-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)-1-[benzenesulfonyl(methyl)amino]-3-methylbutan-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)c1ccccc1)C(C)C)C(C)(C)C)C2(C)C.

What is the InChIKey of (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[benzenesulfonyl(methyl)amino]-3-methylbutan-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 IKYIMAMDVBACJC-VADISOAXSA-N. The full InChI is InChI=1S/C37H58N6O7S/c1-11-13-19-26(30(44)33(46)38-20-12-2)39-32(45)29-28-25(37(28,8)9)21-43(29)34(47)31(36(5,6)7)41-35(48)40-27(23(3)4)22-42(10)51(49,50)24-17-15-14-16-18-24/h12,14-18,23,25-29,31H,2,11,13,19-22H2,1,3-10H3,(H,38,46)(H,39,45)(H2,40,41,48)/t25-,26?,27+,28-,29-,31+/m0/s1.

What are the key properties of (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[benzenesulfonyl(methyl)amino]-3-methylbutan-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)-1-[benzenesulfonyl(methyl)amino]-3-methylbutan-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 730.97 g/mol, XLogP of 3.07, 17 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)-1-[benzenesulfonyl(methyl)amino]-3-methylbutan-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 58821528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).