methyl 4-[(E,4R)-5-[(3,4-dimethoxyphenyl)methylamino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate

C36H37N3O7 — CID 5459597

IUPACmethyl 4-[(E,4R)-5-[(3,4-dimethoxyphenyl)methylamino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate
SMILESCOC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc2ccc(OC)c(OC)c2)c2cccnc2)cc1
InChIInChI=1S/C36H37N3O7/c1-24(34(40)38-21-26-12-17-31(43-2)32(20-26)44-3)19-30(29-11-8-18-37-22-29)33(27-13-15-28(16-14-27)35(41)45-4)39-36(42)46-23-25-9-6-5-7-10-25/h5-20,22,24,33H,21,23H2,1-4H3,(H,38,40)(H,39,42)/b30-19+/t24-,33?/m1/s1
InChIKeyRRDRBDFVAPJDSS-WDEPOPQZSA-N
MW623.71 g/mol
LogP5.89
Rot. Bonds13

About methyl 4-[(E,4R)-5-[(3,4-dimethoxyphenyl)methylamino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate

methyl 4-[(E,4R)-5-[(3,4-dimethoxyphenyl)methylamino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate (PubChem CID 5459597) has the molecular formula C36H37N3O7 and a molecular weight of 623.71 g/mol. Its IUPAC name is methyl 4-[(E,4R)-5-[(3,4-dimethoxyphenyl)methylamino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E,4R)-5-[(3,4-dimethoxyphenyl)methylamino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate
PubChem CID5459597
Molecular FormulaC36H37N3O7
Molecular Weight623.71 g/mol
Exact Mass623.26
IUPAC Namemethyl 4-[(E,4R)-5-[(3,4-dimethoxyphenyl)methylamino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate
SMILESCOC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc2ccc(OC)c(OC)c2)c2cccnc2)cc1
InChIInChI=1S/C36H37N3O7/c1-24(34(40)38-21-26-12-17-31(43-2)32(20-26)44-3)19-30(29-11-8-18-37-22-29)33(27-13-15-28(16-14-27)35(41)45-4)39-36(42)46-23-25-9-6-5-7-10-25/h5-20,22,24,33H,21,23H2,1-4H3,(H,38,40)(H,39,42)/b30-19+/t24-,33?/m1/s1
InChIKeyRRDRBDFVAPJDSS-WDEPOPQZSA-N
XLogP5.89
TPSA125.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.71
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 4-[(E,4R)-5-[(3,4-dimethoxyphenyl)methylamino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

(E,2R)-5-(4-methoxycarbonylphenyl)-2-methyl-4-phenyl-5-(phenylmethoxycarbonylamino)pent-3-enoic acid
CID 5461867
(E,2R)-5-(4-methoxycarbonylphenyl)-2,4-dimethyl-5-(phenylmethoxycarbonylamino)pent-3-enoic acid
CID 11949583
methyl 4-[(Z,4R)-4-methyl-5-[(4-methylsulfonylphenyl)methylamino]-5-oxo-1-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pent-2-enyl]benzoate
CID 11949588
methyl 4-[(Z,4R)-2-iodo-4-methyl-5-(methylamino)-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate
CID 5459563
methyl 4-[1-(phenylmethoxycarbonylamino)ethyl]benzoate
CID 139526355
benzyl N-[(2S)-3-methyl-1-oxo-1-[2-(pyridine-3-carbonyl)hydrazinyl]butan-2-yl]carbamate
CID 35149040
benzyl N-(1-oxo-1-pyridin-3-ylpropan-2-yl)carbamate
CID 156757915
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)-3-pyridin-3-ylpropanamide
CID 110296450
N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-phenylpropanamide
CID 110355750
[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate
CID 55419475
2-[(Z)-(1-amino-2-pyridin-3-ylethylidene)amino]oxy-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 132968535
N-[(3,4-dimethoxyphenyl)methyl]-N'-(pyridin-3-ylmethyl)propanediamide
CID 108947614

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E,4R)-5-[(3,4-dimethoxyphenyl)methylamino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate?
The IUPAC name of methyl 4-[(E,4R)-5-[(3,4-dimethoxyphenyl)methylamino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate (CID 5459597) is methyl 4-[(E,4R)-5-[(3,4-dimethoxyphenyl)methylamino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E,4R)-5-[(3,4-dimethoxyphenyl)methylamino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate?
The canonical SMILES for methyl 4-[(E,4R)-5-[(3,4-dimethoxyphenyl)methylamino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate is COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc2ccc(OC)c(OC)c2)c2cccnc2)cc1.
What is the InChIKey of methyl 4-[(E,4R)-5-[(3,4-dimethoxyphenyl)methylamino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate?
The InChIKey is RRDRBDFVAPJDSS-WDEPOPQZSA-N. The full InChI is InChI=1S/C36H37N3O7/c1-24(34(40)38-21-26-12-17-31(43-2)32(20-26)44-3)19-30(29-11-8-18-37-22-29)33(27-13-15-28(16-14-27)35(41)45-4)39-36(42)46-23-25-9-6-5-7-10-25/h5-20,22,24,33H,21,23H2,1-4H3,(H,38,40)(H,39,42)/b30-19+/t24-,33?/m1/s1.
What are the key properties of methyl 4-[(E,4R)-5-[(3,4-dimethoxyphenyl)methylamino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate?
methyl 4-[(E,4R)-5-[(3,4-dimethoxyphenyl)methylamino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate has a molecular weight of 623.71 g/mol, XLogP of 5.89, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E,4R)-5-[(3,4-dimethoxyphenyl)methylamino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate is sourced from PubChem (CID 5459597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).