benzyl N-[(2S)-1-[[5-(benzylamino)-4,4-difluoro-3-oxo-1-[4-(pyridin-2-ylmethoxy)phenyl]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C37H40F2N4O5 — CID 67565493

IUPACbenzyl N-[(2S)-1-[[5-(benzylamino)-4,4-difluoro-3-oxo-1-[4-(pyridin-2-ylmethoxy)phenyl]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccc(OCc2ccccn2)cc1)C(=O)C(F)(F)CNCc1ccccc1
InChIInChI=1S/C37H40F2N4O5/c1-26(2)33(43-36(46)48-23-29-13-7-4-8-14-29)35(45)42-32(34(44)37(38,39)25-40-22-28-11-5-3-6-12-28)21-27-16-18-31(19-17-27)47-24-30-15-9-10-20-41-30/h3-20,26,32-33,40H,21-25H2,1-2H3,(H,42,45)(H,43,46)/t32?,33-/m0/s1
InChIKeyHWQFEGMRFVCAFY-OBOZPERJSA-N
MW658.75 g/mol
LogP5.63
Rot. Bonds17

About benzyl N-[(2S)-1-[[5-(benzylamino)-4,4-difluoro-3-oxo-1-[4-(pyridin-2-ylmethoxy)phenyl]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-[[5-(benzylamino)-4,4-difluoro-3-oxo-1-[4-(pyridin-2-ylmethoxy)phenyl]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 67565493) has the molecular formula C37H40F2N4O5 and a molecular weight of 658.75 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[5-(benzylamino)-4,4-difluoro-3-oxo-1-[4-(pyridin-2-ylmethoxy)phenyl]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[5-(benzylamino)-4,4-difluoro-3-oxo-1-[4-(pyridin-2-ylmethoxy)phenyl]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID67565493
Molecular FormulaC37H40F2N4O5
Molecular Weight658.75 g/mol
Exact Mass658.30
IUPAC Namebenzyl N-[(2S)-1-[[5-(benzylamino)-4,4-difluoro-3-oxo-1-[4-(pyridin-2-ylmethoxy)phenyl]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccc(OCc2ccccn2)cc1)C(=O)C(F)(F)CNCc1ccccc1
InChIInChI=1S/C37H40F2N4O5/c1-26(2)33(43-36(46)48-23-29-13-7-4-8-14-29)35(45)42-32(34(44)37(38,39)25-40-22-28-11-5-3-6-12-28)21-27-16-18-31(19-17-27)47-24-30-15-9-10-20-41-30/h3-20,26,32-33,40H,21-25H2,1-2H3,(H,42,45)(H,43,46)/t32?,33-/m0/s1
InChIKeyHWQFEGMRFVCAFY-OBOZPERJSA-N
XLogP5.63
TPSA118.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.75
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze benzyl N-[(2S)-1-[[5-(benzylamino)-4,4-difluoro-3-oxo-1-[4-(pyridin-2-ylmethoxy)phenyl]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[5-(benzylamino)-4,4-difluoro-3-oxo-1-[4-(pyridin-2-ylmethoxy)phenyl]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[5-(benzylamino)-4,4-difluoro-3-oxo-1-[4-(pyridin-2-ylmethoxy)phenyl]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 67565493) is benzyl N-[(2S)-1-[[5-(benzylamino)-4,4-difluoro-3-oxo-1-[4-(pyridin-2-ylmethoxy)phenyl]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[5-(benzylamino)-4,4-difluoro-3-oxo-1-[4-(pyridin-2-ylmethoxy)phenyl]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[5-(benzylamino)-4,4-difluoro-3-oxo-1-[4-(pyridin-2-ylmethoxy)phenyl]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccc(OCc2ccccn2)cc1)C(=O)C(F)(F)CNCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-[[5-(benzylamino)-4,4-difluoro-3-oxo-1-[4-(pyridin-2-ylmethoxy)phenyl]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is HWQFEGMRFVCAFY-OBOZPERJSA-N. The full InChI is InChI=1S/C37H40F2N4O5/c1-26(2)33(43-36(46)48-23-29-13-7-4-8-14-29)35(45)42-32(34(44)37(38,39)25-40-22-28-11-5-3-6-12-28)21-27-16-18-31(19-17-27)47-24-30-15-9-10-20-41-30/h3-20,26,32-33,40H,21-25H2,1-2H3,(H,42,45)(H,43,46)/t32?,33-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[[5-(benzylamino)-4,4-difluoro-3-oxo-1-[4-(pyridin-2-ylmethoxy)phenyl]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-1-[[5-(benzylamino)-4,4-difluoro-3-oxo-1-[4-(pyridin-2-ylmethoxy)phenyl]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 658.75 g/mol, XLogP of 5.63, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[5-(benzylamino)-4,4-difluoro-3-oxo-1-[4-(pyridin-2-ylmethoxy)phenyl]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 67565493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).