methyl (2R)-3-hydroxy-2-[[2-methoxy-4-[(E)-[4-[3-[(4-methoxypyridine-2-carbonyl)amino]-2-methylphenyl]-2,3-dihydroinden-1-ylidene]methyl]phenyl]methylamino]propanoate

C36H37N3O6 — CID 146295470

IUPACmethyl (2R)-3-hydroxy-2-[[2-methoxy-4-[(E)-[4-[3-[(4-methoxypyridine-2-carbonyl)amino]-2-methylphenyl]-2,3-dihydroinden-1-ylidene]methyl]phenyl]methylamino]propanoate
SMILESCOC(=O)[C@@H](CO)NCc1ccc(/C=C2\CCc3c2cccc3-c2cccc(NC(=O)c3cc(OC)ccn3)c2C)cc1OC
InChIInChI=1S/C36H37N3O6/c1-22-27(7-6-10-31(22)39-35(41)32-19-26(43-2)15-16-37-32)29-9-5-8-28-24(13-14-30(28)29)17-23-11-12-25(34(18-23)44-3)20-38-33(21-40)36(42)45-4/h5-12,15-19,33,38,40H,13-14,20-21H2,1-4H3,(H,39,41)/b24-17+/t33-/m1/s1
InChIKeyALDFFADYWMBPPK-DLTPFFGNSA-N
MW607.71 g/mol
LogP5.44
Rot. Bonds11

About methyl (2R)-3-hydroxy-2-[[2-methoxy-4-[(E)-[4-[3-[(4-methoxypyridine-2-carbonyl)amino]-2-methylphenyl]-2,3-dihydroinden-1-ylidene]methyl]phenyl]methylamino]propanoate

methyl (2R)-3-hydroxy-2-[[2-methoxy-4-[(E)-[4-[3-[(4-methoxypyridine-2-carbonyl)amino]-2-methylphenyl]-2,3-dihydroinden-1-ylidene]methyl]phenyl]methylamino]propanoate (PubChem CID 146295470) has the molecular formula C36H37N3O6 and a molecular weight of 607.71 g/mol. Its IUPAC name is methyl (2R)-3-hydroxy-2-[[2-methoxy-4-[(E)-[4-[3-[(4-methoxypyridine-2-carbonyl)amino]-2-methylphenyl]-2,3-dihydroinden-1-ylidene]methyl]phenyl]methylamino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-hydroxy-2-[[2-methoxy-4-[(E)-[4-[3-[(4-methoxypyridine-2-carbonyl)amino]-2-methylphenyl]-2,3-dihydroinden-1-ylidene]methyl]phenyl]methylamino]propanoate
PubChem CID146295470
Molecular FormulaC36H37N3O6
Molecular Weight607.71 g/mol
Exact Mass607.27
IUPAC Namemethyl (2R)-3-hydroxy-2-[[2-methoxy-4-[(E)-[4-[3-[(4-methoxypyridine-2-carbonyl)amino]-2-methylphenyl]-2,3-dihydroinden-1-ylidene]methyl]phenyl]methylamino]propanoate
SMILESCOC(=O)[C@@H](CO)NCc1ccc(/C=C2\CCc3c2cccc3-c2cccc(NC(=O)c3cc(OC)ccn3)c2C)cc1OC
InChIInChI=1S/C36H37N3O6/c1-22-27(7-6-10-31(22)39-35(41)32-19-26(43-2)15-16-37-32)29-9-5-8-28-24(13-14-30(28)29)17-23-11-12-25(34(18-23)44-3)20-38-33(21-40)36(42)45-4/h5-12,15-19,33,38,40H,13-14,20-21H2,1-4H3,(H,39,41)/b24-17+/t33-/m1/s1
InChIKeyALDFFADYWMBPPK-DLTPFFGNSA-N
XLogP5.44
TPSA119.01 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.71
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (2R)-3-hydroxy-2-[[2-methoxy-4-[(E)-[4-[3-[(4-methoxypyridine-2-carbonyl)amino]-2-methylphenyl]-2,3-dihydroinden-1-ylidene]methyl]phenyl]methylamino]propanoate with MolForge

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Related Compounds

methyl 3-hydroxy-2-[[4-[(E)-[4-[(1E)-1-[[4-[[(3-hydroxy-1-methoxy-1-oxopropan-2-yl)amino]methyl]-3-methoxyphenyl]methylidene]-2,3-dihydroinden-4-yl]-2,3-dihydroinden-1-ylidene]methyl]-2-methoxyphenyl]methylamino]propanoate
CID 146301568
propan-2-yl 2-[[4-[(Z)-1-fluoro-2-[3-[3-[[5-[[[(2R)-3-hydroxy-1-oxo-1-propan-2-yloxypropan-2-yl]amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]ethenyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoate
CID 146301097
methyl (2S)-3-hydroxy-2-[[6-[[3-[3-[[5-[[[(2S)-3-hydroxy-1-methoxy-1-oxopropan-2-yl]amino]methyl]-4-methylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methyl-3-pyridinyl]methylamino]propanoate
CID 153331921
5-[[[1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]methyl]-N-[3-[3-[[5-[[[1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]methyl]-4-methoxypyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide
CID 155385006
(2S)-2-[[4-[(E)-[4-[3-[5-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-6-methoxy-4-methyl-2-pyridinyl]-2-chlorophenyl]-2,3-dihydroinden-1-ylidene]methyl]-2-methoxyphenyl]methylamino]-3-hydroxypropanoic acid
CID 146301213
5-[(3R)-4-amino-3-(hydroxymethyl)-4-oxobutyl]-N-[3-[3-[2-[5-[[[(2R)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]methyl]-4-methoxy-2-pyridinyl]-2-oxoethyl]-2-methylphenyl]-2-methylphenyl]-4-methoxypyridine-2-carboxamide
CID 159120946
4-methoxy-5-[(2-methoxyethylamino)methyl]-N-[3-[3-[[4-methoxy-5-[(2-methoxyethylamino)methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]pyridine-2-carboxamide
CID 153331952
(2S)-2-[[6-[[3-[3-[[5-[[[(1S)-1-carboxy-2-hydroxyethyl]amino]methyl]-4-cyclopropylpyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-cyclopropyl-3-pyridinyl]methylamino]-3-hydroxypropanoic acid
CID 139375139
2-[[6-[[3-[3-[(2E,4Z)-5-amino-3-methoxy-4-[(1-methoxypropan-2-ylamino)methyl]penta-2,4-dienyl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-4-methoxy-3-pyridinyl]methylamino]-3-methoxypropanoic acid
CID 153331912
(2S)-2-[[4-cyclopropyl-6-[[2-methyl-3-[2-methyl-3-(methylamino)phenyl]phenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid
CID 155393447
diethyl (2R)-2-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-[[[(2R)-1,4-diethoxy-1,4-dioxobutan-2-yl]amino]methyl]pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]butanedioate
CID 139375039
(2R)-2-[[4-cyclopropyl-6-[[3-[3-[[4-cyclopropyl-5-(methylaminomethyl)pyridine-2-carbonyl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-3-pyridinyl]methylamino]-3-hydroxypropanoic acid
CID 166042060

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-hydroxy-2-[[2-methoxy-4-[(E)-[4-[3-[(4-methoxypyridine-2-carbonyl)amino]-2-methylphenyl]-2,3-dihydroinden-1-ylidene]methyl]phenyl]methylamino]propanoate?
The IUPAC name of methyl (2R)-3-hydroxy-2-[[2-methoxy-4-[(E)-[4-[3-[(4-methoxypyridine-2-carbonyl)amino]-2-methylphenyl]-2,3-dihydroinden-1-ylidene]methyl]phenyl]methylamino]propanoate (CID 146295470) is methyl (2R)-3-hydroxy-2-[[2-methoxy-4-[(E)-[4-[3-[(4-methoxypyridine-2-carbonyl)amino]-2-methylphenyl]-2,3-dihydroinden-1-ylidene]methyl]phenyl]methylamino]propanoate.
What is the SMILES notation for methyl (2R)-3-hydroxy-2-[[2-methoxy-4-[(E)-[4-[3-[(4-methoxypyridine-2-carbonyl)amino]-2-methylphenyl]-2,3-dihydroinden-1-ylidene]methyl]phenyl]methylamino]propanoate?
The canonical SMILES for methyl (2R)-3-hydroxy-2-[[2-methoxy-4-[(E)-[4-[3-[(4-methoxypyridine-2-carbonyl)amino]-2-methylphenyl]-2,3-dihydroinden-1-ylidene]methyl]phenyl]methylamino]propanoate is COC(=O)[C@@H](CO)NCc1ccc(/C=C2\CCc3c2cccc3-c2cccc(NC(=O)c3cc(OC)ccn3)c2C)cc1OC.
What is the InChIKey of methyl (2R)-3-hydroxy-2-[[2-methoxy-4-[(E)-[4-[3-[(4-methoxypyridine-2-carbonyl)amino]-2-methylphenyl]-2,3-dihydroinden-1-ylidene]methyl]phenyl]methylamino]propanoate?
The InChIKey is ALDFFADYWMBPPK-DLTPFFGNSA-N. The full InChI is InChI=1S/C36H37N3O6/c1-22-27(7-6-10-31(22)39-35(41)32-19-26(43-2)15-16-37-32)29-9-5-8-28-24(13-14-30(28)29)17-23-11-12-25(34(18-23)44-3)20-38-33(21-40)36(42)45-4/h5-12,15-19,33,38,40H,13-14,20-21H2,1-4H3,(H,39,41)/b24-17+/t33-/m1/s1.
What are the key properties of methyl (2R)-3-hydroxy-2-[[2-methoxy-4-[(E)-[4-[3-[(4-methoxypyridine-2-carbonyl)amino]-2-methylphenyl]-2,3-dihydroinden-1-ylidene]methyl]phenyl]methylamino]propanoate?
methyl (2R)-3-hydroxy-2-[[2-methoxy-4-[(E)-[4-[3-[(4-methoxypyridine-2-carbonyl)amino]-2-methylphenyl]-2,3-dihydroinden-1-ylidene]methyl]phenyl]methylamino]propanoate has a molecular weight of 607.71 g/mol, XLogP of 5.44, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-hydroxy-2-[[2-methoxy-4-[(E)-[4-[3-[(4-methoxypyridine-2-carbonyl)amino]-2-methylphenyl]-2,3-dihydroinden-1-ylidene]methyl]phenyl]methylamino]propanoate is sourced from PubChem (CID 146295470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).