tert-butyl N-[[4-[3-chloro-4-[3-(5-fluoro-3-formyl-2-methoxyanilino)-2-methylphenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate

C38H40ClFN4O6 — CID 171815182

IUPACtert-butyl N-[[4-[3-chloro-4-[3-(5-fluoro-3-formyl-2-methoxyanilino)-2-methylphenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
SMILESCOc1cc(-c2nccc(-c3cccc(Nc4cc(F)cc(C=O)c4OC)c3C)c2Cl)ccc1CN(C[C@@H]1CCC(=O)N1)C(=O)OC(C)(C)C
InChIInChI=1S/C38H40ClFN4O6/c1-22-28(8-7-9-30(22)43-31-18-26(40)16-25(21-45)36(31)49-6)29-14-15-41-35(34(29)39)23-10-11-24(32(17-23)48-5)19-44(37(47)50-38(2,3)4)20-27-12-13-33(46)42-27/h7-11,14-18,21,27,43H,12-13,19-20H2,1-6H3,(H,42,46)/t27-/m0/s1
InChIKeyZKUDBSOICVISOB-MHZLTWQESA-N
MW703.21 g/mol
LogP8.11
Rot. Bonds11

About tert-butyl N-[[4-[3-chloro-4-[3-(5-fluoro-3-formyl-2-methoxyanilino)-2-methylphenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate

tert-butyl N-[[4-[3-chloro-4-[3-(5-fluoro-3-formyl-2-methoxyanilino)-2-methylphenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate (PubChem CID 171815182) has the molecular formula C38H40ClFN4O6 and a molecular weight of 703.21 g/mol. Its IUPAC name is tert-butyl N-[[4-[3-chloro-4-[3-(5-fluoro-3-formyl-2-methoxyanilino)-2-methylphenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[3-chloro-4-[3-(5-fluoro-3-formyl-2-methoxyanilino)-2-methylphenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
PubChem CID171815182
Molecular FormulaC38H40ClFN4O6
Molecular Weight703.21 g/mol
Exact Mass702.26
IUPAC Nametert-butyl N-[[4-[3-chloro-4-[3-(5-fluoro-3-formyl-2-methoxyanilino)-2-methylphenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate
SMILESCOc1cc(-c2nccc(-c3cccc(Nc4cc(F)cc(C=O)c4OC)c3C)c2Cl)ccc1CN(C[C@@H]1CCC(=O)N1)C(=O)OC(C)(C)C
InChIInChI=1S/C38H40ClFN4O6/c1-22-28(8-7-9-30(22)43-31-18-26(40)16-25(21-45)36(31)49-6)29-14-15-41-35(34(29)39)23-10-11-24(32(17-23)48-5)19-44(37(47)50-38(2,3)4)20-27-12-13-33(46)42-27/h7-11,14-18,21,27,43H,12-13,19-20H2,1-6H3,(H,42,46)/t27-/m0/s1
InChIKeyZKUDBSOICVISOB-MHZLTWQESA-N
XLogP8.11
TPSA119.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.21
LogP ≤ 58.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[3-chloro-4-[3-(5-fluoro-3-formyl-2-methoxyanilino)-2-methylphenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[3-chloro-4-[3-(5-fluoro-3-formyl-2-methoxyanilino)-2-methylphenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate (CID 171815182) is tert-butyl N-[[4-[3-chloro-4-[3-(5-fluoro-3-formyl-2-methoxyanilino)-2-methylphenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[3-chloro-4-[3-(5-fluoro-3-formyl-2-methoxyanilino)-2-methylphenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[3-chloro-4-[3-(5-fluoro-3-formyl-2-methoxyanilino)-2-methylphenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate is COc1cc(-c2nccc(-c3cccc(Nc4cc(F)cc(C=O)c4OC)c3C)c2Cl)ccc1CN(C[C@@H]1CCC(=O)N1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[4-[3-chloro-4-[3-(5-fluoro-3-formyl-2-methoxyanilino)-2-methylphenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?
The InChIKey is ZKUDBSOICVISOB-MHZLTWQESA-N. The full InChI is InChI=1S/C38H40ClFN4O6/c1-22-28(8-7-9-30(22)43-31-18-26(40)16-25(21-45)36(31)49-6)29-14-15-41-35(34(29)39)23-10-11-24(32(17-23)48-5)19-44(37(47)50-38(2,3)4)20-27-12-13-33(46)42-27/h7-11,14-18,21,27,43H,12-13,19-20H2,1-6H3,(H,42,46)/t27-/m0/s1.
What are the key properties of tert-butyl N-[[4-[3-chloro-4-[3-(5-fluoro-3-formyl-2-methoxyanilino)-2-methylphenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate?
tert-butyl N-[[4-[3-chloro-4-[3-(5-fluoro-3-formyl-2-methoxyanilino)-2-methylphenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate has a molecular weight of 703.21 g/mol, XLogP of 8.11, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[3-chloro-4-[3-(5-fluoro-3-formyl-2-methoxyanilino)-2-methylphenyl]-2-pyridinyl]-2-methoxyphenyl]methyl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]carbamate is sourced from PubChem (CID 171815182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).