benzyl N-[(2S)-1-[[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-2-oxo-6-phenyl-3-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C36H31FN4O5 — CID 59200226

IUPACbenzyl N-[(2S)-1-[[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-2-oxo-6-phenyl-3-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESC[C@@H](C(=O)Nc1ccc(-c2ccccc2)n(Cc2cncc(C(=O)c3ccc(F)cc3)c2)c1=O)N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C36H31FN4O5/c1-24(40(2)36(45)46-23-25-9-5-3-6-10-25)34(43)39-31-17-18-32(27-11-7-4-8-12-27)41(35(31)44)22-26-19-29(21-38-20-26)33(42)28-13-15-30(37)16-14-28/h3-21,24H,22-23H2,1-2H3,(H,39,43)/t24-/m0/s1
InChIKeySAAXNJVUZFXZJL-DEOSSOPVSA-N
MW618.67 g/mol
LogP5.92
Rot. Bonds10

About benzyl N-[(2S)-1-[[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-2-oxo-6-phenyl-3-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

benzyl N-[(2S)-1-[[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-2-oxo-6-phenyl-3-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 59200226) has the molecular formula C36H31FN4O5 and a molecular weight of 618.67 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-2-oxo-6-phenyl-3-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-2-oxo-6-phenyl-3-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
PubChem CID59200226
Molecular FormulaC36H31FN4O5
Molecular Weight618.67 g/mol
Exact Mass618.23
IUPAC Namebenzyl N-[(2S)-1-[[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-2-oxo-6-phenyl-3-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESC[C@@H](C(=O)Nc1ccc(-c2ccccc2)n(Cc2cncc(C(=O)c3ccc(F)cc3)c2)c1=O)N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C36H31FN4O5/c1-24(40(2)36(45)46-23-25-9-5-3-6-10-25)34(43)39-31-17-18-32(27-11-7-4-8-12-27)41(35(31)44)22-26-19-29(21-38-20-26)33(42)28-13-15-30(37)16-14-28/h3-21,24H,22-23H2,1-2H3,(H,39,43)/t24-/m0/s1
InChIKeySAAXNJVUZFXZJL-DEOSSOPVSA-N
XLogP5.92
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.67
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-2-oxo-6-phenyl-3-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The IUPAC name of benzyl N-[(2S)-1-[[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-2-oxo-6-phenyl-3-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 59200226) is benzyl N-[(2S)-1-[[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-2-oxo-6-phenyl-3-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-2-oxo-6-phenyl-3-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-2-oxo-6-phenyl-3-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is C[C@@H](C(=O)Nc1ccc(-c2ccccc2)n(Cc2cncc(C(=O)c3ccc(F)cc3)c2)c1=O)N(C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-[[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-2-oxo-6-phenyl-3-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The InChIKey is SAAXNJVUZFXZJL-DEOSSOPVSA-N. The full InChI is InChI=1S/C36H31FN4O5/c1-24(40(2)36(45)46-23-25-9-5-3-6-10-25)34(43)39-31-17-18-32(27-11-7-4-8-12-27)41(35(31)44)22-26-19-29(21-38-20-26)33(42)28-13-15-30(37)16-14-28/h3-21,24H,22-23H2,1-2H3,(H,39,43)/t24-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-2-oxo-6-phenyl-3-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
benzyl N-[(2S)-1-[[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-2-oxo-6-phenyl-3-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 618.67 g/mol, XLogP of 5.92, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[1-[[5-(4-fluorobenzoyl)-3-pyridinyl]methyl]-2-oxo-6-phenyl-3-pyridinyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 59200226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).