(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[cyclopropyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1,1,1-trifluoro-4,5-dioxo-5-(prop-2-enylamino)pentan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C32H49F3N6O6 — CID 89366105

About (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[cyclopropyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1,1,1-trifluoro-4,5-dioxo-5-(prop-2-enylamino)pentan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[cyclopropyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1,1,1-trifluoro-4,5-dioxo-5-(prop-2-enylamino)pentan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 89366105) has the molecular formula C32H49F3N6O6 and a molecular weight of 670.77 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[cyclopropyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1,1,1-trifluoro-4,5-dioxo-5-(prop-2-enylamino)pentan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[cyclopropyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1,1,1-trifluoro-4,5-dioxo-5-(prop-2-enylamino)pentan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 89366105
• Molecular Formula: C32H49F3N6O6
• Molecular Weight: 670.77 g/mol
• Exact Mass: 670.37
• IUPAC Name: (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[cyclopropyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1,1,1-trifluoro-4,5-dioxo-5-(prop-2-enylamino)pentan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CC(F)(F)F)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)N(C)C1CC1)C(C)C)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C32H49F3N6O6/c1-10-13-36-26(44)23(42)19(14-32(33,34)35)37-25(43)22-20-18(31(20,7)8)15-41(22)28(46)24(30(4,5)6)39-29(47)38-21(16(2)3)27(45)40(9)17-11-12-17/h10,16-22,24H,1,11-15H2,2-9H3,(H,36,44)(H,37,43)(H2,38,39,47)/t18-,19?,20-,21-,22-,24+/m0/s1
• InChIKey: QRWZIPVUMGMAEW-IDSYACFFSA-N
• XLogP: 2.14
• TPSA: 157.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	670.77
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-[cyclopropyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1,1,1-trifluoro-4,5-dioxo-5-(prop-2-enylamino)pentan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[cyclopropyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1,1,1-trifluoro-4,5-dioxo-5-(prop-2-enylamino)pentan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 89366105) is (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[cyclopropyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1,1,1-trifluoro-4,5-dioxo-5-(prop-2-enylamino)pentan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[cyclopropyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1,1,1-trifluoro-4,5-dioxo-5-(prop-2-enylamino)pentan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[cyclopropyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1,1,1-trifluoro-4,5-dioxo-5-(prop-2-enylamino)pentan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CCNC(=O)C(=O)C(CC(F)(F)F)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)N(C)C1CC1)C(C)C)C(C)(C)C)C2(C)C.

What is the InChIKey of (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[cyclopropyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1,1,1-trifluoro-4,5-dioxo-5-(prop-2-enylamino)pentan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is QRWZIPVUMGMAEW-IDSYACFFSA-N. The full InChI is InChI=1S/C32H49F3N6O6/c1-10-13-36-26(44)23(42)19(14-32(33,34)35)37-25(43)22-20-18(31(20,7)8)15-41(22)28(46)24(30(4,5)6)39-29(47)38-21(16(2)3)27(45)40(9)17-11-12-17/h10,16-22,24H,1,11-15H2,2-9H3,(H,36,44)(H,37,43)(H2,38,39,47)/t18-,19?,20-,21-,22-,24+/m0/s1.

What are the key properties of (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[cyclopropyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1,1,1-trifluoro-4,5-dioxo-5-(prop-2-enylamino)pentan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[cyclopropyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1,1,1-trifluoro-4,5-dioxo-5-(prop-2-enylamino)pentan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 670.77 g/mol, XLogP of 2.14, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-3-[(2S)-2-[[(2S)-1-[cyclopropyl(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-6,6-dimethyl-N-[1,1,1-trifluoro-4,5-dioxo-5-(prop-2-enylamino)pentan-3-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 89366105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).