(1R,2S,5S)-3-[(2S)-2-[[(1R,2R)-2-(4-bromo-3-fluorophenyl)cyclopropanecarbonyl]amino]-3,3-dimethylbutanoyl]-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C31H42BrFN4O5 — CID 170054325

About (1R,2S,5S)-3-[(2S)-2-[[(1R,2R)-2-(4-bromo-3-fluorophenyl)cyclopropanecarbonyl]amino]-3,3-dimethylbutanoyl]-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[(2S)-2-[[(1R,2R)-2-(4-bromo-3-fluorophenyl)cyclopropanecarbonyl]amino]-3,3-dimethylbutanoyl]-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 170054325) has the molecular formula C31H42BrFN4O5 and a molecular weight of 649.60 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-[[(1R,2R)-2-(4-bromo-3-fluorophenyl)cyclopropanecarbonyl]amino]-3,3-dimethylbutanoyl]-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-3-[(2S)-2-[[(1R,2R)-2-(4-bromo-3-fluorophenyl)cyclopropanecarbonyl]amino]-3,3-dimethylbutanoyl]-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 170054325
• Molecular Formula: C31H42BrFN4O5
• Molecular Weight: 649.60 g/mol
• Exact Mass: 648.23
• IUPAC Name: (1R,2S,5S)-3-[(2S)-2-[[(1R,2R)-2-(4-bromo-3-fluorophenyl)cyclopropanecarbonyl]amino]-3,3-dimethylbutanoyl]-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC(C)(C)[C@H](NC(=O)[C@@H]1C[C@H]1c1ccc(Br)c(F)c1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](CO)C[C@@H]1CCNC1=O)C2(C)C
• InChI: InChI=1S/C31H42BrFN4O5/c1-30(2,3)25(36-27(40)19-12-18(19)15-6-7-21(32)22(33)11-15)29(42)37-13-20-23(31(20,4)5)24(37)28(41)35-17(14-38)10-16-8-9-34-26(16)39/h6-7,11,16-20,23-25,38H,8-10,12-14H2,1-5H3,(H,34,39)(H,35,41)(H,36,40)/t16-,17-,18-,19+,20-,23-,24-,25+/m0/s1
• InChIKey: CECQYLXYVWLQFY-KAZWOUKCSA-N
• XLogP: 2.71
• TPSA: 127.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.60
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-[(2S)-2-[[(1R,2R)-2-(4-bromo-3-fluorophenyl)cyclopropanecarbonyl]amino]-3,3-dimethylbutanoyl]-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-3-[(2S)-2-[[(1R,2R)-2-(4-bromo-3-fluorophenyl)cyclopropanecarbonyl]amino]-3,3-dimethylbutanoyl]-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 170054325) is (1R,2S,5S)-3-[(2S)-2-[[(1R,2R)-2-(4-bromo-3-fluorophenyl)cyclopropanecarbonyl]amino]-3,3-dimethylbutanoyl]-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-3-[(2S)-2-[[(1R,2R)-2-(4-bromo-3-fluorophenyl)cyclopropanecarbonyl]amino]-3,3-dimethylbutanoyl]-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-3-[(2S)-2-[[(1R,2R)-2-(4-bromo-3-fluorophenyl)cyclopropanecarbonyl]amino]-3,3-dimethylbutanoyl]-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)(C)[C@H](NC(=O)[C@@H]1C[C@H]1c1ccc(Br)c(F)c1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](CO)C[C@@H]1CCNC1=O)C2(C)C.

What is the InChIKey of (1R,2S,5S)-3-[(2S)-2-[[(1R,2R)-2-(4-bromo-3-fluorophenyl)cyclopropanecarbonyl]amino]-3,3-dimethylbutanoyl]-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is CECQYLXYVWLQFY-KAZWOUKCSA-N. The full InChI is InChI=1S/C31H42BrFN4O5/c1-30(2,3)25(36-27(40)19-12-18(19)15-6-7-21(32)22(33)11-15)29(42)37-13-20-23(31(20,4)5)24(37)28(41)35-17(14-38)10-16-8-9-34-26(16)39/h6-7,11,16-20,23-25,38H,8-10,12-14H2,1-5H3,(H,34,39)(H,35,41)(H,36,40)/t16-,17-,18-,19+,20-,23-,24-,25+/m0/s1.

What are the key properties of (1R,2S,5S)-3-[(2S)-2-[[(1R,2R)-2-(4-bromo-3-fluorophenyl)cyclopropanecarbonyl]amino]-3,3-dimethylbutanoyl]-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-3-[(2S)-2-[[(1R,2R)-2-(4-bromo-3-fluorophenyl)cyclopropanecarbonyl]amino]-3,3-dimethylbutanoyl]-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 649.60 g/mol, XLogP of 2.71, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-3-[(2S)-2-[[(1R,2R)-2-(4-bromo-3-fluorophenyl)cyclopropanecarbonyl]amino]-3,3-dimethylbutanoyl]-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 170054325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).