(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-2-[(2,2-difluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C26H37F2N5O4 — CID 170054800

About (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-2-[(2,2-difluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-2-[(2,2-difluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 170054800) has the molecular formula C26H37F2N5O4 and a molecular weight of 521.61 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-2-[(2,2-difluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-2-[(2,2-difluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 170054800
• Molecular Formula: C26H37F2N5O4
• Molecular Weight: 521.61 g/mol
• Exact Mass: 521.28
• IUPAC Name: (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-2-[(2,2-difluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CN(C(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)C1CC1(F)F)C(C)(C)C)C2(C)C)[C@H](C#N)C[C@@H]1CCNC1=O
• InChI: InChI=1S/C26H37F2N5O4/c1-24(2,3)19(31-21(35)15-10-26(15,27)28)23(37)33-12-16-17(25(16,4)5)18(33)22(36)32(6)14(11-29)9-13-7-8-30-20(13)34/h13-19H,7-10,12H2,1-6H3,(H,30,34)(H,31,35)/t13-,14-,15?,16-,17-,18-,19+/m0/s1
• InChIKey: WXUUTUMQCAGXNN-MCUUFWAISA-N
• XLogP: 1.53
• TPSA: 122.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.61
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-2-[(2,2-difluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-2-[(2,2-difluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 170054800) is (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-2-[(2,2-difluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-2-[(2,2-difluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-2-[(2,2-difluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CN(C(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)C1CC1(F)F)C(C)(C)C)C2(C)C)[C@H](C#N)C[C@@H]1CCNC1=O.

What is the InChIKey of (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-2-[(2,2-difluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is WXUUTUMQCAGXNN-MCUUFWAISA-N. The full InChI is InChI=1S/C26H37F2N5O4/c1-24(2,3)19(31-21(35)15-10-26(15,27)28)23(37)33-12-16-17(25(16,4)5)18(33)22(36)32(6)14(11-29)9-13-7-8-30-20(13)34/h13-19H,7-10,12H2,1-6H3,(H,30,34)(H,31,35)/t13-,14-,15?,16-,17-,18-,19+/m0/s1.

What are the key properties of (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-2-[(2,2-difluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-2-[(2,2-difluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 521.61 g/mol, XLogP of 1.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-2-[(2,2-difluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-N,6,6-trimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 170054800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).