benzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]-3-pyridinyl]carbamate

C30H28F6N4O6 — CID 10349323

IUPACbenzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]-3-pyridinyl]carbamate
SMILESCC(C)C(NC(=O)Cn1cc(Cc2cccc(NC(=O)C(F)(F)F)c2)cc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C30H28F6N4O6/c1-17(2)24(25(42)29(31,32)33)39-23(41)15-40-14-20(11-19-9-6-10-21(12-19)37-27(44)30(34,35)36)13-22(26(40)43)38-28(45)46-16-18-7-4-3-5-8-18/h3-10,12-14,17,24H,11,15-16H2,1-2H3,(H,37,44)(H,38,45)(H,39,41)
InChIKeyVYNFCOWRNSUDCE-UHFFFAOYSA-N
MW654.56 g/mol
LogP4.96
Rot. Bonds11

About benzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]-3-pyridinyl]carbamate

benzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]-3-pyridinyl]carbamate (PubChem CID 10349323) has the molecular formula C30H28F6N4O6 and a molecular weight of 654.56 g/mol. Its IUPAC name is benzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]-3-pyridinyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]-3-pyridinyl]carbamate
PubChem CID10349323
Molecular FormulaC30H28F6N4O6
Molecular Weight654.56 g/mol
Exact Mass654.19
IUPAC Namebenzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]-3-pyridinyl]carbamate
SMILESCC(C)C(NC(=O)Cn1cc(Cc2cccc(NC(=O)C(F)(F)F)c2)cc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C30H28F6N4O6/c1-17(2)24(25(42)29(31,32)33)39-23(41)15-40-14-20(11-19-9-6-10-21(12-19)37-27(44)30(34,35)36)13-22(26(40)43)38-28(45)46-16-18-7-4-3-5-8-18/h3-10,12-14,17,24H,11,15-16H2,1-2H3,(H,37,44)(H,38,45)(H,39,41)
InChIKeyVYNFCOWRNSUDCE-UHFFFAOYSA-N
XLogP4.96
TPSA135.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.56
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze benzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]-3-pyridinyl]carbamate with MolForge

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Related Compounds

aza-peptide Michael acceptor, 5l
CID 24825283
aza-peptide Michael acceptor, 5d
CID 24825277
aza-peptide Michael acceptor, 5h
CID 24825280
((R)-2-Methyl-1-{3-phenyl-1-[(4-piperidin-1-yl-phenylamino)-methyl]-propylcarbamoyl}-propyl)-carbamic acid benzyl ester
CID 44382238
Benzyl 2-[(3-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 3431168
{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
{6-Oxo-2-[4-(2,2,2-trifluoro-acetylamino)-phenyl]-1-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,6-dihydro-pyrimidin-5-yl}-carbamic acid benzyl ester
CID 10371949
{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-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]-3-pyridinyl]carbamate?
The IUPAC name of benzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]-3-pyridinyl]carbamate (CID 10349323) is benzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]-3-pyridinyl]carbamate.
What is the SMILES notation for benzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]-3-pyridinyl]carbamate?
The canonical SMILES for benzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]-3-pyridinyl]carbamate is CC(C)C(NC(=O)Cn1cc(Cc2cccc(NC(=O)C(F)(F)F)c2)cc(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-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]-3-pyridinyl]carbamate?
The InChIKey is VYNFCOWRNSUDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F6N4O6/c1-17(2)24(25(42)29(31,32)33)39-23(41)15-40-14-20(11-19-9-6-10-21(12-19)37-27(44)30(34,35)36)13-22(26(40)43)38-28(45)46-16-18-7-4-3-5-8-18/h3-10,12-14,17,24H,11,15-16H2,1-2H3,(H,37,44)(H,38,45)(H,39,41).
What are the key properties of benzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]-3-pyridinyl]carbamate?
benzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]-3-pyridinyl]carbamate has a molecular weight of 654.56 g/mol, XLogP of 4.96, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]-3-pyridinyl]carbamate is sourced from PubChem (CID 10349323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).