(1S,2R,3S,6R,7S,9R)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-[(2S)-2-[(2-chloro-2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide

C25H35ClF3N5O5 — CID 166466373

IUPAC(1S,2R,3S,6R,7S,9R)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-[(2S)-2-[(2-chloro-2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)Cl)C(=O)N1C[C@@H]2[C@H]3C[C@@H]([C@@H]2[C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(N)=O)[C@H](F)C3
InChIInChI=1S/C25H35ClF3N5O5/c1-24(2,3)18(33-23(39)25(26,28)29)22(38)34-9-13-11-6-12(14(27)7-11)16(13)17(34)21(37)32-15(19(30)35)8-10-4-5-31-20(10)36/h10-18H,4-9H2,1-3H3,(H2,30,35)(H,31,36)(H,32,37)(H,33,39)/t10-,11-,12+,13+,14+,15-,16-,17-,18+/m0/s1
InChIKeyZJJCNYNIRUESID-GXNZSLTLSA-N
MW578.03 g/mol
LogP0.67
Rot. Bonds8

About (1S,2R,3S,6R,7S,9R)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-[(2S)-2-[(2-chloro-2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide

(1S,2R,3S,6R,7S,9R)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-[(2S)-2-[(2-chloro-2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide (PubChem CID 166466373) has the molecular formula C25H35ClF3N5O5 and a molecular weight of 578.03 g/mol. Its IUPAC name is (1S,2R,3S,6R,7S,9R)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-[(2S)-2-[(2-chloro-2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide.

Molecular Properties

Compound Name(1S,2R,3S,6R,7S,9R)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-[(2S)-2-[(2-chloro-2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide
PubChem CID166466373
Molecular FormulaC25H35ClF3N5O5
Molecular Weight578.03 g/mol
Exact Mass577.23
IUPAC Name(1S,2R,3S,6R,7S,9R)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-[(2S)-2-[(2-chloro-2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)Cl)C(=O)N1C[C@@H]2[C@H]3C[C@@H]([C@@H]2[C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(N)=O)[C@H](F)C3
InChIInChI=1S/C25H35ClF3N5O5/c1-24(2,3)18(33-23(39)25(26,28)29)22(38)34-9-13-11-6-12(14(27)7-11)16(13)17(34)21(37)32-15(19(30)35)8-10-4-5-31-20(10)36/h10-18H,4-9H2,1-3H3,(H2,30,35)(H,31,36)(H,32,37)(H,33,39)/t10-,11-,12+,13+,14+,15-,16-,17-,18+/m0/s1
InChIKeyZJJCNYNIRUESID-GXNZSLTLSA-N
XLogP0.67
TPSA150.70 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.03
LogP ≤ 50.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2R,3S,6R,7S,9R)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-[(2S)-2-[(2-chloro-2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,6R,7S,9R)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-[(2S)-2-[(2-chloro-2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide?
The IUPAC name of (1S,2R,3S,6R,7S,9R)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-[(2S)-2-[(2-chloro-2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide (CID 166466373) is (1S,2R,3S,6R,7S,9R)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-[(2S)-2-[(2-chloro-2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide.
What is the SMILES notation for (1S,2R,3S,6R,7S,9R)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-[(2S)-2-[(2-chloro-2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide?
The canonical SMILES for (1S,2R,3S,6R,7S,9R)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-[(2S)-2-[(2-chloro-2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide is CC(C)(C)[C@H](NC(=O)C(F)(F)Cl)C(=O)N1C[C@@H]2[C@H]3C[C@@H]([C@@H]2[C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(N)=O)[C@H](F)C3.
What is the InChIKey of (1S,2R,3S,6R,7S,9R)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-[(2S)-2-[(2-chloro-2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide?
The InChIKey is ZJJCNYNIRUESID-GXNZSLTLSA-N. The full InChI is InChI=1S/C25H35ClF3N5O5/c1-24(2,3)18(33-23(39)25(26,28)29)22(38)34-9-13-11-6-12(14(27)7-11)16(13)17(34)21(37)32-15(19(30)35)8-10-4-5-31-20(10)36/h10-18H,4-9H2,1-3H3,(H2,30,35)(H,31,36)(H,32,37)(H,33,39)/t10-,11-,12+,13+,14+,15-,16-,17-,18+/m0/s1.
What are the key properties of (1S,2R,3S,6R,7S,9R)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-[(2S)-2-[(2-chloro-2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide?
(1S,2R,3S,6R,7S,9R)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-[(2S)-2-[(2-chloro-2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide has a molecular weight of 578.03 g/mol, XLogP of 0.67, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,6R,7S,9R)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4-[(2S)-2-[(2-chloro-2,2-difluoroacetyl)amino]-3,3-dimethylbutanoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decane-3-carboxamide is sourced from PubChem (CID 166466373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).