methyl 2-[formyl-[6-[formyl-(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-pyridinyl]amino]-3-phenylpropanoate

C27H27N3O6 — CID 91472944

IUPACmethyl 2-[formyl-[6-[formyl-(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-pyridinyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)N(C=O)c1cccc(N(C=O)C(Cc2ccccc2)C(=O)OC)n1
InChIInChI=1S/C27H27N3O6/c1-35-26(33)22(16-20-10-5-3-6-11-20)29(18-31)24-14-9-15-25(28-24)30(19-32)23(27(34)36-2)17-21-12-7-4-8-13-21/h3-15,18-19,22-23H,16-17H2,1-2H3
InChIKeyQTRVPLNVJPRXTQ-UHFFFAOYSA-N
MW489.53 g/mol
LogP2.58
Rot. Bonds12

About methyl 2-[formyl-[6-[formyl-(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-pyridinyl]amino]-3-phenylpropanoate

methyl 2-[formyl-[6-[formyl-(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-pyridinyl]amino]-3-phenylpropanoate (PubChem CID 91472944) has the molecular formula C27H27N3O6 and a molecular weight of 489.53 g/mol. Its IUPAC name is methyl 2-[formyl-[6-[formyl-(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-pyridinyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[formyl-[6-[formyl-(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-pyridinyl]amino]-3-phenylpropanoate
PubChem CID91472944
Molecular FormulaC27H27N3O6
Molecular Weight489.53 g/mol
Exact Mass489.19
IUPAC Namemethyl 2-[formyl-[6-[formyl-(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-pyridinyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)N(C=O)c1cccc(N(C=O)C(Cc2ccccc2)C(=O)OC)n1
InChIInChI=1S/C27H27N3O6/c1-35-26(33)22(16-20-10-5-3-6-11-20)29(18-31)24-14-9-15-25(28-24)30(19-32)23(27(34)36-2)17-21-12-7-4-8-13-21/h3-15,18-19,22-23H,16-17H2,1-2H3
InChIKeyQTRVPLNVJPRXTQ-UHFFFAOYSA-N
XLogP2.58
TPSA106.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[formyl-[6-[formyl-(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-pyridinyl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

methyl 2-benzyl-3-oxobutanoate
CID 10679785
methyl (2R)-2-[benzoyl(methyl)amino]-3-phenylpropanoate
CID 11781471
methyl 2-(dibenzylamino)-3-[4-[(dibenzylamino)methyl]phenyl]propanoate
CID 134946688
methyl 2-benzyl-4-oxobutanoate
CID 10608348
methyl (2S)-2-(N-(2-chloroacetyl)-4-methoxyanilino)-3-phenylpropanoate
CID 102387641
bis[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-prop-2-enylamino]-oxophosphanium
CID 15499310
methyl (3S)-2,3-dihydroxy-4-phenylbutanoate
CID 129084711
methyl 2-formamido-3-phenylpropanoate
CID 595529
methyl 2-methyl-3-phenylpropanoate
CID 11105919
methyl (2S)-2-[benzyl(but-3-enyl)amino]-3-phenylpropanoate
CID 59990290
methyl (2S)-2-[methyl(3-sulfanylpropanoyl)amino]-3-phenylpropanoate
CID 87696057
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349

Frequently Asked Questions

What is the IUPAC name of methyl 2-[formyl-[6-[formyl-(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-pyridinyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl 2-[formyl-[6-[formyl-(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-pyridinyl]amino]-3-phenylpropanoate (CID 91472944) is methyl 2-[formyl-[6-[formyl-(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-pyridinyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[formyl-[6-[formyl-(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-pyridinyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[formyl-[6-[formyl-(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-pyridinyl]amino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)N(C=O)c1cccc(N(C=O)C(Cc2ccccc2)C(=O)OC)n1.
What is the InChIKey of methyl 2-[formyl-[6-[formyl-(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-pyridinyl]amino]-3-phenylpropanoate?
The InChIKey is QTRVPLNVJPRXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O6/c1-35-26(33)22(16-20-10-5-3-6-11-20)29(18-31)24-14-9-15-25(28-24)30(19-32)23(27(34)36-2)17-21-12-7-4-8-13-21/h3-15,18-19,22-23H,16-17H2,1-2H3.
What are the key properties of methyl 2-[formyl-[6-[formyl-(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-pyridinyl]amino]-3-phenylpropanoate?
methyl 2-[formyl-[6-[formyl-(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-pyridinyl]amino]-3-phenylpropanoate has a molecular weight of 489.53 g/mol, XLogP of 2.58, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[formyl-[6-[formyl-(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-pyridinyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 91472944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).