(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-(3-fluorophenyl)propyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxoazetidine-1,2-dicarboxamide

C25H28FN7O3 — CID 139402783

IUPAC(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-(3-fluorophenyl)propyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxoazetidine-1,2-dicarboxamide
SMILESCC[C@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)N(C)c1nccn1C)c1cccc(F)c1
InChIInChI=1S/C25H28FN7O3/c1-4-19(16-6-5-7-17(26)14-16)30-25(36)33-21(23(35)32(3)24-29-10-11-31(24)2)18(22(33)34)12-15-8-9-28-20(27)13-15/h5-11,13-14,18-19,21H,4,12H2,1-3H3,(H2,27,28)(H,30,36)/t18-,19+,21+/m1/s1
InChIKeyJTLBOKXEHHCBTJ-DYXWJJEUSA-N
MW493.54 g/mol
LogP2.43
Rot. Bonds7

About (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-(3-fluorophenyl)propyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxoazetidine-1,2-dicarboxamide

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-(3-fluorophenyl)propyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxoazetidine-1,2-dicarboxamide (PubChem CID 139402783) has the molecular formula C25H28FN7O3 and a molecular weight of 493.54 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-(3-fluorophenyl)propyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxoazetidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-(3-fluorophenyl)propyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxoazetidine-1,2-dicarboxamide
PubChem CID139402783
Molecular FormulaC25H28FN7O3
Molecular Weight493.54 g/mol
Exact Mass493.22
IUPAC Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-(3-fluorophenyl)propyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxoazetidine-1,2-dicarboxamide
SMILESCC[C@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)N(C)c1nccn1C)c1cccc(F)c1
InChIInChI=1S/C25H28FN7O3/c1-4-19(16-6-5-7-17(26)14-16)30-25(36)33-21(23(35)32(3)24-29-10-11-31(24)2)18(22(33)34)12-15-8-9-28-20(27)13-15/h5-11,13-14,18-19,21H,4,12H2,1-3H3,(H2,27,28)(H,30,36)/t18-,19+,21+/m1/s1
InChIKeyJTLBOKXEHHCBTJ-DYXWJJEUSA-N
XLogP2.43
TPSA126.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-(3-fluorophenyl)propyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxoazetidine-1,2-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-(3-fluorophenyl)propyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxoazetidine-1,2-dicarboxamide?
The IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-(3-fluorophenyl)propyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxoazetidine-1,2-dicarboxamide (CID 139402783) is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-(3-fluorophenyl)propyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxoazetidine-1,2-dicarboxamide.
What is the SMILES notation for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-(3-fluorophenyl)propyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxoazetidine-1,2-dicarboxamide?
The canonical SMILES for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-(3-fluorophenyl)propyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxoazetidine-1,2-dicarboxamide is CC[C@H](NC(=O)N1C(=O)[C@H](Cc2ccnc(N)c2)[C@H]1C(=O)N(C)c1nccn1C)c1cccc(F)c1.
What is the InChIKey of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-(3-fluorophenyl)propyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxoazetidine-1,2-dicarboxamide?
The InChIKey is JTLBOKXEHHCBTJ-DYXWJJEUSA-N. The full InChI is InChI=1S/C25H28FN7O3/c1-4-19(16-6-5-7-17(26)14-16)30-25(36)33-21(23(35)32(3)24-29-10-11-31(24)2)18(22(33)34)12-15-8-9-28-20(27)13-15/h5-11,13-14,18-19,21H,4,12H2,1-3H3,(H2,27,28)(H,30,36)/t18-,19+,21+/m1/s1.
What are the key properties of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-(3-fluorophenyl)propyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxoazetidine-1,2-dicarboxamide?
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-(3-fluorophenyl)propyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxoazetidine-1,2-dicarboxamide has a molecular weight of 493.54 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-(3-fluorophenyl)propyl]-2-N-methyl-2-N-(1-methylimidazol-2-yl)-4-oxoazetidine-1,2-dicarboxamide is sourced from PubChem (CID 139402783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).