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

C28H38FN5O4 — CID 166466314

About (1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-2-[(1-fluorocyclobutanecarbonyl)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-[(1-fluorocyclobutanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide (PubChem CID 166466314) has the molecular formula C28H38FN5O4 and a molecular weight of 527.64 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-[(1-fluorocyclobutanecarbonyl)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-[(1-fluorocyclobutanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
• PubChem CID: 166466314
• Molecular Formula: C28H38FN5O4
• Molecular Weight: 527.64 g/mol
• Exact Mass: 527.29
• IUPAC Name: (1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-2-[(1-fluorocyclobutanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
• SMILES: CC(C)(C)[C@H](NC(=O)C1(F)CCC1)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/C28H38FN5O4/c1-27(2,3)22(33-26(38)28(29)8-4-9-28)25(37)34-14-19-15-5-6-16(11-15)20(19)21(34)24(36)32-18(13-30)12-17-7-10-31-23(17)35/h5-6,15-22H,4,7-12,14H2,1-3H3,(H,31,35)(H,32,36)(H,33,38)/t15-,16+,17+,18+,19-,20+,21+,22-/m1/s1
• InChIKey: AZNMUWDPDLTNKJ-JHDMHPMHSA-N
• XLogP: 1.59
• TPSA: 131.40 Ų
• 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	527.64
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

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-[(1-fluorocyclobutanecarbonyl)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-[(1-fluorocyclobutanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide (CID 166466314) is (1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-2-[(1-fluorocyclobutanecarbonyl)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-[(1-fluorocyclobutanecarbonyl)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-[(1-fluorocyclobutanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide is CC(C)(C)[C@H](NC(=O)C1(F)CCC1)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-[(1-fluorocyclobutanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?

The InChIKey is AZNMUWDPDLTNKJ-JHDMHPMHSA-N. The full InChI is InChI=1S/C28H38FN5O4/c1-27(2,3)22(33-26(38)28(29)8-4-9-28)25(37)34-14-19-15-5-6-16(11-15)20(19)21(34)24(36)32-18(13-30)12-17-7-10-31-23(17)35/h5-6,15-22H,4,7-12,14H2,1-3H3,(H,31,35)(H,32,36)(H,33,38)/t15-,16+,17+,18+,19-,20+,21+,22-/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-[(1-fluorocyclobutanecarbonyl)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-[(1-fluorocyclobutanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide has a molecular weight of 527.64 g/mol, XLogP of 1.59, 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-[(1-fluorocyclobutanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide is sourced from PubChem (CID 166466314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).