benzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-6-(2-phenylethyl)-3-pyridinyl]carbamate

C29H32F3N3O5 — CID 10347758

IUPACbenzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-6-(2-phenylethyl)-3-pyridinyl]carbamate
SMILESCC(C)C(NC(=O)Cn1c(CCc2ccccc2)ccc(NC(=O)OCc2ccccc2)c1=O)C(O)C(F)(F)F
InChIInChI=1S/C29H32F3N3O5/c1-19(2)25(26(37)29(30,31)32)34-24(36)17-35-22(14-13-20-9-5-3-6-10-20)15-16-23(27(35)38)33-28(39)40-18-21-11-7-4-8-12-21/h3-12,15-16,19,25-26,37H,13-14,17-18H2,1-2H3,(H,33,39)(H,34,36)
InChIKeyJDZXSPLSFRPBMN-UHFFFAOYSA-N
MW559.59 g/mol
LogP4.45
Rot. Bonds11

About benzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-6-(2-phenylethyl)-3-pyridinyl]carbamate

benzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-6-(2-phenylethyl)-3-pyridinyl]carbamate (PubChem CID 10347758) has the molecular formula C29H32F3N3O5 and a molecular weight of 559.59 g/mol. Its IUPAC name is benzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-6-(2-phenylethyl)-3-pyridinyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-6-(2-phenylethyl)-3-pyridinyl]carbamate
PubChem CID10347758
Molecular FormulaC29H32F3N3O5
Molecular Weight559.59 g/mol
Exact Mass559.23
IUPAC Namebenzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-6-(2-phenylethyl)-3-pyridinyl]carbamate
SMILESCC(C)C(NC(=O)Cn1c(CCc2ccccc2)ccc(NC(=O)OCc2ccccc2)c1=O)C(O)C(F)(F)F
InChIInChI=1S/C29H32F3N3O5/c1-19(2)25(26(37)29(30,31)32)34-24(36)17-35-22(14-13-20-9-5-3-6-10-20)15-16-23(27(35)38)33-28(39)40-18-21-11-7-4-8-12-21/h3-12,15-16,19,25-26,37H,13-14,17-18H2,1-2H3,(H,33,39)(H,34,36)
InChIKeyJDZXSPLSFRPBMN-UHFFFAOYSA-N
XLogP4.45
TPSA109.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.59
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

Tl-3-093
CID 444425
{(S)-1-[(1S,2R)-1-Benzyl-3-((S)-2-tert-butylcarbamoyl-piperidin-1-yl)-2-hydroxy-propylcarbamoyl]-2-methyl-propyl}-carbamic acid benzyl ester
CID 466602
Z-Leu-Abu-CONH-CH2-CHOH-Ph
CID 44353781
benzyl N-[(2S)-4-methyl-1-oxo-1-[[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]amino]pentan-2-yl]carbamate
CID 137639741
4-[2-(3-Benzyloxycarbonylamino-2-oxo-2H-pyridin-1-yl)-3-(3,4-difluoro-phenyl)-propionylamino]-6-carbamoyl-hex-2-enoic acid ethyl ester
CID 6477656
{5-(4-Hydroxy-benzyl)-2-oxo-1-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,2-dihydro-pyridin-3-yl}-carbamic acid benzyl ester
CID 10257209
{5-(3-Fluoro-benzyl)-2-oxo-1-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,2-dihydro-pyridin-3-yl}-carbamic acid benzyl ester
CID 10257257
{2-Oxo-6-phenyl-1-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,2-dihydro-pyridin-3-yl}-carbamic acid benzyl ester
CID 10369681
{2-Oxo-6-phenethyl-1-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,2-dihydro-pyridin-3-yl}-carbamic acid benzyl ester
CID 10392960
{5-(4-Fluoro-benzyl)-2-oxo-1-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,2-dihydro-pyridin-3-yl}-carbamic acid benzyl ester
CID 10393052
[2-Oxo-1-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-5-(4-trifluoromethyl-benzyl)-1,2-dihydro-pyridin-3-yl]-carbamic acid benzyl ester
CID 10393970
{5-Benzyl-2-oxo-1-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,2-dihydro-pyridin-3-yl}-carbamic acid benzyl ester
CID 10414990

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-6-(2-phenylethyl)-3-pyridinyl]carbamate?
The IUPAC name of benzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-6-(2-phenylethyl)-3-pyridinyl]carbamate (CID 10347758) is benzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-6-(2-phenylethyl)-3-pyridinyl]carbamate.
What is the SMILES notation for benzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-6-(2-phenylethyl)-3-pyridinyl]carbamate?
The canonical SMILES for benzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-6-(2-phenylethyl)-3-pyridinyl]carbamate is CC(C)C(NC(=O)Cn1c(CCc2ccccc2)ccc(NC(=O)OCc2ccccc2)c1=O)C(O)C(F)(F)F.
What is the InChIKey of benzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-6-(2-phenylethyl)-3-pyridinyl]carbamate?
The InChIKey is JDZXSPLSFRPBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N3O5/c1-19(2)25(26(37)29(30,31)32)34-24(36)17-35-22(14-13-20-9-5-3-6-10-20)15-16-23(27(35)38)33-28(39)40-18-21-11-7-4-8-12-21/h3-12,15-16,19,25-26,37H,13-14,17-18H2,1-2H3,(H,33,39)(H,34,36).
What are the key properties of benzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-6-(2-phenylethyl)-3-pyridinyl]carbamate?
benzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-6-(2-phenylethyl)-3-pyridinyl]carbamate has a molecular weight of 559.59 g/mol, XLogP of 4.45, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-6-(2-phenylethyl)-3-pyridinyl]carbamate is sourced from PubChem (CID 10347758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).