(1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-2-[[(1R)-2,2-difluorocyclopropanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide

About (1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-2-[[(1R)-2,2-difluorocyclopropanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide

(1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-2-[[(1R)-2,2-difluorocyclopropanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide (PubChem CID 166466316) has the molecular formula C27H35F2N5O4 and a molecular weight of 531.60 g/mol. Its IUPAC name is (1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-2-[[(1R)-2,2-difluorocyclopropanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide.

Molecular Properties

Compound Name	(1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-2-[[(1R)-2,2-difluorocyclopropanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
PubChem CID	166466316
Molecular Formula	C27H35F2N5O4
Molecular Weight	531.60 g/mol
Exact Mass	531.27
IUPAC Name	(1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-2-[[(1R)-2,2-difluorocyclopropanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
SMILES	CC(C)(C)[C@H](NC(=O)[C@H]1CC1(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)[C@H]1C=C[C@@H]2C1
InChI	InChI=1S/C27H35F2N5O4/c1-26(2,3)21(33-23(36)18-10-27(18,28)29)25(38)34-12-17-13-4-5-14(8-13)19(17)20(34)24(37)32-16(11-30)9-15-6-7-31-22(15)35/h4-5,13-21H,6-10,12H2,1-3H3,(H,31,35)(H,32,37)(H,33,36)/t13-,14+,15+,16+,17-,18-,19+,20+,21-/m1/s1
InChIKey	XDTDMOPJKQJBMN-AHUYWTNDSA-N
XLogP	1.36
TPSA	131.40 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.60
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-2-[[(1R)-2,2-difluorocyclopropanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?

The IUPAC name of (1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-2-[[(1R)-2,2-difluorocyclopropanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide (CID 166466316) is (1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-2-[[(1R)-2,2-difluorocyclopropanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide.

What is the SMILES notation for (1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-2-[[(1R)-2,2-difluorocyclopropanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?

The canonical SMILES for (1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-2-[[(1R)-2,2-difluorocyclopropanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide is CC(C)(C)[C@H](NC(=O)[C@H]1CC1(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)[C@H]1C=C[C@@H]2C1.

What is the InChIKey of (1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-2-[[(1R)-2,2-difluorocyclopropanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?

The InChIKey is XDTDMOPJKQJBMN-AHUYWTNDSA-N. The full InChI is InChI=1S/C27H35F2N5O4/c1-26(2,3)21(33-23(36)18-10-27(18,28)29)25(38)34-12-17-13-4-5-14(8-13)19(17)20(34)24(37)32-16(11-30)9-15-6-7-31-22(15)35/h4-5,13-21H,6-10,12H2,1-3H3,(H,31,35)(H,32,37)(H,33,36)/t13-,14+,15+,16+,17-,18-,19+,20+,21-/m1/s1.

What are the key properties of (1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-2-[[(1R)-2,2-difluorocyclopropanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?

(1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-2-[[(1R)-2,2-difluorocyclopropanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide has a molecular weight of 531.60 g/mol, XLogP of 1.36, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-2-[[(1R)-2,2-difluorocyclopropanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide is sourced from PubChem (CID 166466316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).