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

C27H37F2N5O5 — CID 166466416

About (1R,2S,3S,6R,7S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-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-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-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 166466416) has the molecular formula C27H37F2N5O5 and a molecular weight of 549.62 g/mol. Its IUPAC name is (1R,2S,3S,6R,7S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-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-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-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: 166466416
• Molecular Formula: C27H37F2N5O5
• Molecular Weight: 549.62 g/mol
• Exact Mass: 549.28
• IUPAC Name: (1R,2S,3S,6R,7S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-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[C@@H]1CCNC1=O)C(N)=O)[C@H]1C=C[C@@H]2C1
• InChI: InChI=1S/C27H37F2N5O5/c1-26(2,3)20(33-23(37)16-10-27(16,28)29)25(39)34-11-15-12-4-5-13(8-12)18(15)19(34)24(38)32-17(21(30)35)9-14-6-7-31-22(14)36/h4-5,12-20H,6-11H2,1-3H3,(H2,30,35)(H,31,36)(H,32,38)(H,33,37)/t12-,13+,14+,15-,16-,17+,18+,19+,20-/m1/s1
• InChIKey: APZYJYFBVIIRSH-YGBLJZIASA-N
• XLogP: 0.32
• TPSA: 150.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.62
LogP ≤ 5	0.32
H-Bond Donors ≤ 5	4
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-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-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-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-[(2S)-2-[[(1R)-2,2-difluorocyclopropanecarbonyl]amino]-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide (CID 166466416) is (1R,2S,3S,6R,7S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-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-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-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-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-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[C@@H]1CCNC1=O)C(N)=O)[C@H]1C=C[C@@H]2C1.

What is the InChIKey of (1R,2S,3S,6R,7S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-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 APZYJYFBVIIRSH-YGBLJZIASA-N. The full InChI is InChI=1S/C27H37F2N5O5/c1-26(2,3)20(33-23(37)16-10-27(16,28)29)25(39)34-11-15-12-4-5-13(8-12)18(15)19(34)24(38)32-17(21(30)35)9-14-6-7-31-22(14)36/h4-5,12-20H,6-11H2,1-3H3,(H2,30,35)(H,31,36)(H,32,38)(H,33,37)/t12-,13+,14+,15-,16-,17+,18+,19+,20-/m1/s1.

What are the key properties of (1R,2S,3S,6R,7S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-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-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-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 549.62 g/mol, XLogP of 0.32, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3S,6R,7S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-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 166466416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).