tert-butyl N-[5-[(2,4-difluorophenyl)methylcarbamoyl]-2-(ethylcarbamoyl)-4-oxo-3-phenylmethoxy-1-pyridinyl]-N-[(2S)-2-methylhex-5-enyl]carbamate

C35H42F2N4O6 — CID 152874952

IUPACtert-butyl N-[5-[(2,4-difluorophenyl)methylcarbamoyl]-2-(ethylcarbamoyl)-4-oxo-3-phenylmethoxy-1-pyridinyl]-N-[(2S)-2-methylhex-5-enyl]carbamate
SMILESC=CCC[C@H](C)CN(C(=O)OC(C)(C)C)n1cc(C(=O)NCc2ccc(F)cc2F)c(=O)c(OCc2ccccc2)c1C(=O)NCC
InChIInChI=1S/C35H42F2N4O6/c1-7-9-13-23(3)20-41(34(45)47-35(4,5)6)40-21-27(32(43)39-19-25-16-17-26(36)18-28(25)37)30(42)31(29(40)33(44)38-8-2)46-22-24-14-11-10-12-15-24/h7,10-12,14-18,21,23H,1,8-9,13,19-20,22H2,2-6H3,(H,38,44)(H,39,43)/t23-/m0/s1
InChIKeyUADKBPBOYKXVPC-QHCPKHFHSA-N
MW652.74 g/mol
LogP5.86
Rot. Bonds14

About tert-butyl N-[5-[(2,4-difluorophenyl)methylcarbamoyl]-2-(ethylcarbamoyl)-4-oxo-3-phenylmethoxy-1-pyridinyl]-N-[(2S)-2-methylhex-5-enyl]carbamate

tert-butyl N-[5-[(2,4-difluorophenyl)methylcarbamoyl]-2-(ethylcarbamoyl)-4-oxo-3-phenylmethoxy-1-pyridinyl]-N-[(2S)-2-methylhex-5-enyl]carbamate (PubChem CID 152874952) has the molecular formula C35H42F2N4O6 and a molecular weight of 652.74 g/mol. Its IUPAC name is tert-butyl N-[5-[(2,4-difluorophenyl)methylcarbamoyl]-2-(ethylcarbamoyl)-4-oxo-3-phenylmethoxy-1-pyridinyl]-N-[(2S)-2-methylhex-5-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[(2,4-difluorophenyl)methylcarbamoyl]-2-(ethylcarbamoyl)-4-oxo-3-phenylmethoxy-1-pyridinyl]-N-[(2S)-2-methylhex-5-enyl]carbamate
PubChem CID152874952
Molecular FormulaC35H42F2N4O6
Molecular Weight652.74 g/mol
Exact Mass652.31
IUPAC Nametert-butyl N-[5-[(2,4-difluorophenyl)methylcarbamoyl]-2-(ethylcarbamoyl)-4-oxo-3-phenylmethoxy-1-pyridinyl]-N-[(2S)-2-methylhex-5-enyl]carbamate
SMILESC=CCC[C@H](C)CN(C(=O)OC(C)(C)C)n1cc(C(=O)NCc2ccc(F)cc2F)c(=O)c(OCc2ccccc2)c1C(=O)NCC
InChIInChI=1S/C35H42F2N4O6/c1-7-9-13-23(3)20-41(34(45)47-35(4,5)6)40-21-27(32(43)39-19-25-16-17-26(36)18-28(25)37)30(42)31(29(40)33(44)38-8-2)46-22-24-14-11-10-12-15-24/h7,10-12,14-18,21,23H,1,8-9,13,19-20,22H2,2-6H3,(H,38,44)(H,39,43)/t23-/m0/s1
InChIKeyUADKBPBOYKXVPC-QHCPKHFHSA-N
XLogP5.86
TPSA118.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.74
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl N-[5-[(2,4-difluorophenyl)methylcarbamoyl]-2-(ethylcarbamoyl)-4-oxo-3-phenylmethoxy-1-pyridinyl]-N-[(2S)-2-methylhex-5-enyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(but-3-en-2-ylamino)-5-[(2,4-difluorophenyl)methylcarbamoyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylic acid
CID 164590637
methyl 1-[(2-methylpropan-2-yl)oxycarbonyl-pent-4-en-2-ylamino]-4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]pyridine-2-carboxylate
CID 175462070
methyl 1-(but-3-en-2-ylamino)-5-[(2,4-difluorophenyl)methylcarbamoyl]-4-oxo-3-phenylmethoxypyridine-2-carboxylate
CID 164590656
methyl 5-[(2,4-difluorophenyl)methylcarbamoyl]-1-ethyl-4-oxo-3-phenylmethoxypyridine-2-carboxylate
CID 145339515
tert-butyl N-but-3-en-2-yl-N-[2-[[(2R)-1-hydroxybut-3-en-2-yl]carbamoyl]-4-oxo-3-phenylmethoxy-5-[(2,4,6-trifluorophenyl)methylcarbamoyl]-1-pyridinyl]carbamate
CID 164928570
2-N-[(2S)-but-3-en-2-yl]-5-N-[(2,4-difluorophenyl)methyl]-1-(4-hydroxybut-1-enyl)-4-oxo-3-phenylmethoxypyridine-2,5-dicarboxamide
CID 175462097
5-N-[(2,4-difluorophenyl)methyl]-2-N-methyl-1-(1-methyl-3-oxocyclobutyl)-4-oxo-3-phenylmethoxy-2-N-propan-2-ylpyridine-2,5-dicarboxamide
CID 134377572
1-but-3-en-2-yl-N-[(2,4-difluorophenyl)methyl]-3-(2-methylbut-3-en-2-yl)-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazine-7-carboxamide
CID 164590529
(4S)-N-[(2,4-difluorophenyl)methyl]-4-ethyl-2-methyl-1,8-dioxo-9-phenylmethoxy-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 155155441
but-3-enyl 2-[3-but-3-en-2-yl-7-[(2,4-difluorophenyl)methylcarbamoyl]-4,6-dioxo-5-phenylmethoxy-2H-pyrido[2,1-f][1,2,4]triazin-1-yl]acetate
CID 175462132
(3R,6R)-N-[(2,4-difluorophenyl)methyl]-8,11-dioxo-10-phenylmethoxy-6-propan-2-yl-4-oxa-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 129138183
(5S)-N-[(2,4-difluorophenyl)methyl]-5-methyl-4-(2-methylpropyl)-8,11-dioxo-10-phenylmethoxy-3-sulfanyl-1,4,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-12-carboxamide
CID 130426326

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(2,4-difluorophenyl)methylcarbamoyl]-2-(ethylcarbamoyl)-4-oxo-3-phenylmethoxy-1-pyridinyl]-N-[(2S)-2-methylhex-5-enyl]carbamate?
The IUPAC name of tert-butyl N-[5-[(2,4-difluorophenyl)methylcarbamoyl]-2-(ethylcarbamoyl)-4-oxo-3-phenylmethoxy-1-pyridinyl]-N-[(2S)-2-methylhex-5-enyl]carbamate (CID 152874952) is tert-butyl N-[5-[(2,4-difluorophenyl)methylcarbamoyl]-2-(ethylcarbamoyl)-4-oxo-3-phenylmethoxy-1-pyridinyl]-N-[(2S)-2-methylhex-5-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[(2,4-difluorophenyl)methylcarbamoyl]-2-(ethylcarbamoyl)-4-oxo-3-phenylmethoxy-1-pyridinyl]-N-[(2S)-2-methylhex-5-enyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[(2,4-difluorophenyl)methylcarbamoyl]-2-(ethylcarbamoyl)-4-oxo-3-phenylmethoxy-1-pyridinyl]-N-[(2S)-2-methylhex-5-enyl]carbamate is C=CCC[C@H](C)CN(C(=O)OC(C)(C)C)n1cc(C(=O)NCc2ccc(F)cc2F)c(=O)c(OCc2ccccc2)c1C(=O)NCC.
What is the InChIKey of tert-butyl N-[5-[(2,4-difluorophenyl)methylcarbamoyl]-2-(ethylcarbamoyl)-4-oxo-3-phenylmethoxy-1-pyridinyl]-N-[(2S)-2-methylhex-5-enyl]carbamate?
The InChIKey is UADKBPBOYKXVPC-QHCPKHFHSA-N. The full InChI is InChI=1S/C35H42F2N4O6/c1-7-9-13-23(3)20-41(34(45)47-35(4,5)6)40-21-27(32(43)39-19-25-16-17-26(36)18-28(25)37)30(42)31(29(40)33(44)38-8-2)46-22-24-14-11-10-12-15-24/h7,10-12,14-18,21,23H,1,8-9,13,19-20,22H2,2-6H3,(H,38,44)(H,39,43)/t23-/m0/s1.
What are the key properties of tert-butyl N-[5-[(2,4-difluorophenyl)methylcarbamoyl]-2-(ethylcarbamoyl)-4-oxo-3-phenylmethoxy-1-pyridinyl]-N-[(2S)-2-methylhex-5-enyl]carbamate?
tert-butyl N-[5-[(2,4-difluorophenyl)methylcarbamoyl]-2-(ethylcarbamoyl)-4-oxo-3-phenylmethoxy-1-pyridinyl]-N-[(2S)-2-methylhex-5-enyl]carbamate has a molecular weight of 652.74 g/mol, XLogP of 5.86, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[(2,4-difluorophenyl)methylcarbamoyl]-2-(ethylcarbamoyl)-4-oxo-3-phenylmethoxy-1-pyridinyl]-N-[(2S)-2-methylhex-5-enyl]carbamate is sourced from PubChem (CID 152874952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).