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

C37H38F2N4O6 — CID 54323328

IUPACbenzyl N-[(2S)-1-[[4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)-5-(pyridin-3-ylmethylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)C(F)(F)C(=O)NCc1cccnc1
InChIInChI=1S/C37H38F2N4O6/c1-25(2)32(43-36(47)49-24-28-12-7-4-8-13-28)34(45)42-31(33(44)37(38,39)35(46)41-22-29-14-9-19-40-21-29)20-26-15-17-30(18-16-26)48-23-27-10-5-3-6-11-27/h3-19,21,25,31-32H,20,22-24H2,1-2H3,(H,41,46)(H,42,45)(H,43,47)/t31?,32-/m0/s1
InChIKeySTEJDDHLOBSBMP-JYUUXGOASA-N
MW672.73 g/mol
LogP5.16
Rot. Bonds16

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

benzyl N-[(2S)-1-[[4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)-5-(pyridin-3-ylmethylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 54323328) has the molecular formula C37H38F2N4O6 and a molecular weight of 672.73 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)-5-(pyridin-3-ylmethylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)-5-(pyridin-3-ylmethylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID54323328
Molecular FormulaC37H38F2N4O6
Molecular Weight672.73 g/mol
Exact Mass672.28
IUPAC Namebenzyl N-[(2S)-1-[[4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)-5-(pyridin-3-ylmethylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)C(F)(F)C(=O)NCc1cccnc1
InChIInChI=1S/C37H38F2N4O6/c1-25(2)32(43-36(47)49-24-28-12-7-4-8-13-28)34(45)42-31(33(44)37(38,39)35(46)41-22-29-14-9-19-40-21-29)20-26-15-17-30(18-16-26)48-23-27-10-5-3-6-11-27/h3-19,21,25,31-32H,20,22-24H2,1-2H3,(H,41,46)(H,42,45)(H,43,47)/t31?,32-/m0/s1
InChIKeySTEJDDHLOBSBMP-JYUUXGOASA-N
XLogP5.16
TPSA135.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.73
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)-5-(pyridin-3-ylmethylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)-5-(pyridin-3-ylmethylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 54323328) is benzyl N-[(2S)-1-[[4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)-5-(pyridin-3-ylmethylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)-5-(pyridin-3-ylmethylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)-5-(pyridin-3-ylmethylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)C(F)(F)C(=O)NCc1cccnc1.
What is the InChIKey of benzyl N-[(2S)-1-[[4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)-5-(pyridin-3-ylmethylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is STEJDDHLOBSBMP-JYUUXGOASA-N. The full InChI is InChI=1S/C37H38F2N4O6/c1-25(2)32(43-36(47)49-24-28-12-7-4-8-13-28)34(45)42-31(33(44)37(38,39)35(46)41-22-29-14-9-19-40-21-29)20-26-15-17-30(18-16-26)48-23-27-10-5-3-6-11-27/h3-19,21,25,31-32H,20,22-24H2,1-2H3,(H,41,46)(H,42,45)(H,43,47)/t31?,32-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)-5-(pyridin-3-ylmethylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-1-[[4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)-5-(pyridin-3-ylmethylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 672.73 g/mol, XLogP of 5.16, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[4,4-difluoro-3,5-dioxo-1-(4-phenylmethoxyphenyl)-5-(pyridin-3-ylmethylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 54323328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).