(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[tert-butylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C35H60N6O7S — CID 89050409

About (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[tert-butylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[tert-butylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 89050409) has the molecular formula C35H60N6O7S and a molecular weight of 708.97 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[tert-butylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[tert-butylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 89050409
• Molecular Formula: C35H60N6O7S
• Molecular Weight: 708.97 g/mol
• Exact Mass: 708.42
• IUPAC Name: (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[tert-butylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(=O)(=O)C(C)(C)C)C(C)(C)C)C(C)(C)C)C2(C)C)C1CC1
• InChI: InChI=1S/C35H60N6O7S/c1-14-17-36-29(44)26(42)24(20-15-16-20)38-28(43)25-23-21(35(23,11)12)18-41(25)30(45)27(33(5,6)7)39-31(46)37-22(32(2,3)4)19-40(13)49(47,48)34(8,9)10/h14,20-25,27H,1,15-19H2,2-13H3,(H,36,44)(H,38,43)(H2,37,39,46)/t21-,22+,23-,24?,25-,27+/m0/s1
• InChIKey: WQCDKWGLRVPHDA-RADAWZNRSA-N
• XLogP: 2.42
• TPSA: 174.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	708.97
LogP ≤ 5	2.42
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-[tert-butylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[tert-butylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 89050409) is (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[tert-butylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-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-[tert-butylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[tert-butylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCNC(=O)C(=O)C(NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(=O)(=O)C(C)(C)C)C(C)(C)C)C(C)(C)C)C2(C)C)C1CC1.

What is the InChIKey of (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[tert-butylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is WQCDKWGLRVPHDA-RADAWZNRSA-N. The full InChI is InChI=1S/C35H60N6O7S/c1-14-17-36-29(44)26(42)24(20-15-16-20)38-28(43)25-23-21(35(23,11)12)18-41(25)30(45)27(33(5,6)7)39-31(46)37-22(32(2,3)4)19-40(13)49(47,48)34(8,9)10/h14,20-25,27H,1,15-19H2,2-13H3,(H,36,44)(H,38,43)(H2,37,39,46)/t21-,22+,23-,24?,25-,27+/m0/s1.

What are the key properties of (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[tert-butylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[tert-butylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 708.97 g/mol, XLogP of 2.42, 13 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-[tert-butylsulfonyl(methyl)amino]-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 89050409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).