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

C25H35F2N5O5 — CID 166466368

IUPAC(1R,2S,3S,6R,7S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-[(2S)-2-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)C(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
InChIInChI=1S/C25H35F2N5O5/c1-25(2,3)18(31-23(36)19(26)27)24(37)32-10-14-11-4-5-12(8-11)16(14)17(32)22(35)30-15(20(28)33)9-13-6-7-29-21(13)34/h4-5,11-19H,6-10H2,1-3H3,(H2,28,33)(H,29,34)(H,30,35)(H,31,36)/t11-,12+,13+,14-,15+,16+,17+,18-/m1/s1
InChIKeyIMWXMMJXMKXPJI-DUHLHEKGSA-N
MW523.58 g/mol
LogP-0.07
Rot. Bonds8

About (1R,2S,3S,6R,7S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-[(2S)-2-[(2,2-difluoroacetyl)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-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide (PubChem CID 166466368) has the molecular formula C25H35F2N5O5 and a molecular weight of 523.58 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-[(2,2-difluoroacetyl)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-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
PubChem CID166466368
Molecular FormulaC25H35F2N5O5
Molecular Weight523.58 g/mol
Exact Mass523.26
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-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)C(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
InChIInChI=1S/C25H35F2N5O5/c1-25(2,3)18(31-23(36)19(26)27)24(37)32-10-14-11-4-5-12(8-11)16(14)17(32)22(35)30-15(20(28)33)9-13-6-7-29-21(13)34/h4-5,11-19H,6-10H2,1-3H3,(H2,28,33)(H,29,34)(H,30,35)(H,31,36)/t11-,12+,13+,14-,15+,16+,17+,18-/m1/s1
InChIKeyIMWXMMJXMKXPJI-DUHLHEKGSA-N
XLogP-0.07
TPSA150.70 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.58
LogP ≤ 5-0.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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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-[(2,2-difluoroacetyl)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-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide (CID 166466368) is (1R,2S,3S,6R,7S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-[(2S)-2-[(2,2-difluoroacetyl)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-[(2,2-difluoroacetyl)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-[(2,2-difluoroacetyl)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(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-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide?
The InChIKey is IMWXMMJXMKXPJI-DUHLHEKGSA-N. The full InChI is InChI=1S/C25H35F2N5O5/c1-25(2,3)18(31-23(36)19(26)27)24(37)32-10-14-11-4-5-12(8-11)16(14)17(32)22(35)30-15(20(28)33)9-13-6-7-29-21(13)34/h4-5,11-19H,6-10H2,1-3H3,(H2,28,33)(H,29,34)(H,30,35)(H,31,36)/t11-,12+,13+,14-,15+,16+,17+,18-/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-[(2,2-difluoroacetyl)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-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide has a molecular weight of 523.58 g/mol, XLogP of -0.07, 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-[(2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide is sourced from PubChem (CID 166466368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).