pyridin-3-ylmethyl N-[1-[[4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)-5-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C36H37F2N5O6 — CID 57285361

IUPACpyridin-3-ylmethyl N-[1-[[4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)-5-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(NC(=O)OCc1cccnc1)C(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)C(F)(F)C(=O)NCc1ccccn1
InChIInChI=1S/C36H37F2N5O6/c1-24(2)31(43-35(47)49-23-27-11-8-17-39-20-27)33(45)42-30(32(44)36(37,38)34(46)41-21-28-12-6-7-18-40-28)19-25-13-15-29(16-14-25)48-22-26-9-4-3-5-10-26/h3-18,20,24,30-31H,19,21-23H2,1-2H3,(H,41,46)(H,42,45)(H,43,47)
InChIKeyCBAJNTYJWUOAQV-UHFFFAOYSA-N
MW673.72 g/mol
LogP4.55
Rot. Bonds16

About pyridin-3-ylmethyl N-[1-[[4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)-5-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

pyridin-3-ylmethyl N-[1-[[4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)-5-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 57285361) has the molecular formula C36H37F2N5O6 and a molecular weight of 673.72 g/mol. Its IUPAC name is pyridin-3-ylmethyl N-[1-[[4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)-5-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namepyridin-3-ylmethyl N-[1-[[4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)-5-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID57285361
Molecular FormulaC36H37F2N5O6
Molecular Weight673.72 g/mol
Exact Mass673.27
IUPAC Namepyridin-3-ylmethyl N-[1-[[4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)-5-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(NC(=O)OCc1cccnc1)C(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)C(F)(F)C(=O)NCc1ccccn1
InChIInChI=1S/C36H37F2N5O6/c1-24(2)31(43-35(47)49-23-27-11-8-17-39-20-27)33(45)42-30(32(44)36(37,38)34(46)41-21-28-12-6-7-18-40-28)19-25-13-15-29(16-14-25)48-22-26-9-4-3-5-10-26/h3-18,20,24,30-31H,19,21-23H2,1-2H3,(H,41,46)(H,42,45)(H,43,47)
InChIKeyCBAJNTYJWUOAQV-UHFFFAOYSA-N
XLogP4.55
TPSA148.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.72
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[1-[[(2S)-5-(benzylamino)-4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 3002246
benzyl N-[(2S)-1-[[4,4-difluoro-5-[[(2S)-3-methyl-1-phenylmethoxybutan-2-yl]amino]-3,5-dioxo-1-(4-phenylmethoxyphenyl)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 22865893
benzyl N-[(3S)-6-amino-8-(benzylamino)-7,7-difluoro-6-hydroxy-2-methyl-4,8-dioxo-5-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]octan-3-yl]carbamate
CID 142656390
benzyl N-[(2S)-1-[(4,4-difluoro-3,5-dioxo-1,7-diphenylheptan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 54068915
pyridin-3-ylmethyl N-[(2S,3R,4S,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 18655512
3-methyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoic acid
CID 22903368
(2R)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid
CID 7188264
(2S)-3-(4-hydroxyphenyl)-2-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoic acid
CID 7188262
pyridin-4-ylmethyl N-[2-[[(2S)-1-[[(2S)-4,4-difluoro-3-oxo-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]carbamate
CID 22846082
4-amino-2,2-difluoro-3-hydroxy-5-(4-phenylmethoxyphenyl)-N-(pyridin-3-ylmethyl)pentanamide
CID 54415841
pyridin-2-ylmethyl N-[(2S)-1-[[(2S,3R,4S)-3-hydroxy-1-(4-methylphenyl)-4-[[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-5-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 70057327
[(2R)-3-(4-ethoxyphenyl)-1-oxo-1-[[(2S)-1-oxo-1-[[4-(phenylmethoxycarbonylaminomethyl)phenyl]methylamino]-3-pyridin-3-ylpropan-2-yl]amino]propan-2-yl]carbamic acid
CID 142719686

Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl N-[1-[[4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)-5-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of pyridin-3-ylmethyl N-[1-[[4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)-5-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 57285361) is pyridin-3-ylmethyl N-[1-[[4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)-5-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for pyridin-3-ylmethyl N-[1-[[4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)-5-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for pyridin-3-ylmethyl N-[1-[[4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)-5-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)C(NC(=O)OCc1cccnc1)C(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)C(F)(F)C(=O)NCc1ccccn1.
What is the InChIKey of pyridin-3-ylmethyl N-[1-[[4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)-5-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is CBAJNTYJWUOAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37F2N5O6/c1-24(2)31(43-35(47)49-23-27-11-8-17-39-20-27)33(45)42-30(32(44)36(37,38)34(46)41-21-28-12-6-7-18-40-28)19-25-13-15-29(16-14-25)48-22-26-9-4-3-5-10-26/h3-18,20,24,30-31H,19,21-23H2,1-2H3,(H,41,46)(H,42,45)(H,43,47).
What are the key properties of pyridin-3-ylmethyl N-[1-[[4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)-5-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
pyridin-3-ylmethyl N-[1-[[4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)-5-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 673.72 g/mol, XLogP of 4.55, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl N-[1-[[4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)-5-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 57285361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).