methyl 3-[[5-chloro-2-(naphthalen-2-ylmethylamino)benzoyl]amino]-3-[4-(2-formylphenyl)phenyl]propanoate

C35H29ClN2O4 — CID 87913264

IUPACmethyl 3-[[5-chloro-2-(naphthalen-2-ylmethylamino)benzoyl]amino]-3-[4-(2-formylphenyl)phenyl]propanoate
SMILESCOC(=O)CC(NC(=O)c1cc(Cl)ccc1NCc1ccc2ccccc2c1)c1ccc(-c2ccccc2C=O)cc1
InChIInChI=1S/C35H29ClN2O4/c1-42-34(40)20-33(26-14-12-25(13-15-26)30-9-5-4-8-28(30)22-39)38-35(41)31-19-29(36)16-17-32(31)37-21-23-10-11-24-6-2-3-7-27(24)18-23/h2-19,22,33,37H,20-21H2,1H3,(H,38,41)
InChIKeyUJKNIVRBIZKJBR-UHFFFAOYSA-N
MW577.08 g/mol
LogP7.62
Rot. Bonds10

About methyl 3-[[5-chloro-2-(naphthalen-2-ylmethylamino)benzoyl]amino]-3-[4-(2-formylphenyl)phenyl]propanoate

methyl 3-[[5-chloro-2-(naphthalen-2-ylmethylamino)benzoyl]amino]-3-[4-(2-formylphenyl)phenyl]propanoate (PubChem CID 87913264) has the molecular formula C35H29ClN2O4 and a molecular weight of 577.08 g/mol. Its IUPAC name is methyl 3-[[5-chloro-2-(naphthalen-2-ylmethylamino)benzoyl]amino]-3-[4-(2-formylphenyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[[5-chloro-2-(naphthalen-2-ylmethylamino)benzoyl]amino]-3-[4-(2-formylphenyl)phenyl]propanoate
PubChem CID87913264
Molecular FormulaC35H29ClN2O4
Molecular Weight577.08 g/mol
Exact Mass576.18
IUPAC Namemethyl 3-[[5-chloro-2-(naphthalen-2-ylmethylamino)benzoyl]amino]-3-[4-(2-formylphenyl)phenyl]propanoate
SMILESCOC(=O)CC(NC(=O)c1cc(Cl)ccc1NCc1ccc2ccccc2c1)c1ccc(-c2ccccc2C=O)cc1
InChIInChI=1S/C35H29ClN2O4/c1-42-34(40)20-33(26-14-12-25(13-15-26)30-9-5-4-8-28(30)22-39)38-35(41)31-19-29(36)16-17-32(31)37-21-23-10-11-24-6-2-3-7-27(24)18-23/h2-19,22,33,37H,20-21H2,1H3,(H,38,41)
InChIKeyUJKNIVRBIZKJBR-UHFFFAOYSA-N
XLogP7.62
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.08
LogP ≤ 57.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-5-chlorobenzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
CID 87913267
methyl 3-(4-chlorophenyl)-3-[[2-(4-chlorophenyl)acetyl]amino]propanoate
CID 60520015
methyl (3S)-3-(4-chlorophenyl)-3-[(2-methoxybenzoyl)amino]propanoate
CID 40813309
methyl 3-(4-bromophenyl)-3-[(5-chloro-2-hydroxybenzoyl)amino]propanoate
CID 68869406
methyl 3-[(2,3-dichlorobenzoyl)amino]-3-(4-methoxyphenyl)propanoate
CID 134015725
methyl 3-(4-bromophenyl)-3-(naphthalene-2-carbonylamino)propanoate
CID 134015803
methyl 3-[(2-bromo-5-methoxybenzoyl)amino]-3-(4-chlorophenyl)propanoate
CID 55369954
methyl 3-(4-chlorophenyl)-3-[(2-chloroquinoline-6-carbonyl)amino]propanoate
CID 55822876
methyl (3S)-3-acetamido-3-(4-chlorophenyl)propanoate
CID 11391194
ethyl (3S)-3-[(2,5-dichlorobenzoyl)amino]-3-(4-methylphenyl)propanoate
CID 7310541
methyl 3-[(5-bromo-2-fluorobenzoyl)amino]-3-(4-chlorophenyl)propanoate
CID 55439318
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-formylphenyl)phenyl]propanoate
CID 54369932

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-chloro-2-(naphthalen-2-ylmethylamino)benzoyl]amino]-3-[4-(2-formylphenyl)phenyl]propanoate?
The IUPAC name of methyl 3-[[5-chloro-2-(naphthalen-2-ylmethylamino)benzoyl]amino]-3-[4-(2-formylphenyl)phenyl]propanoate (CID 87913264) is methyl 3-[[5-chloro-2-(naphthalen-2-ylmethylamino)benzoyl]amino]-3-[4-(2-formylphenyl)phenyl]propanoate.
What is the SMILES notation for methyl 3-[[5-chloro-2-(naphthalen-2-ylmethylamino)benzoyl]amino]-3-[4-(2-formylphenyl)phenyl]propanoate?
The canonical SMILES for methyl 3-[[5-chloro-2-(naphthalen-2-ylmethylamino)benzoyl]amino]-3-[4-(2-formylphenyl)phenyl]propanoate is COC(=O)CC(NC(=O)c1cc(Cl)ccc1NCc1ccc2ccccc2c1)c1ccc(-c2ccccc2C=O)cc1.
What is the InChIKey of methyl 3-[[5-chloro-2-(naphthalen-2-ylmethylamino)benzoyl]amino]-3-[4-(2-formylphenyl)phenyl]propanoate?
The InChIKey is UJKNIVRBIZKJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29ClN2O4/c1-42-34(40)20-33(26-14-12-25(13-15-26)30-9-5-4-8-28(30)22-39)38-35(41)31-19-29(36)16-17-32(31)37-21-23-10-11-24-6-2-3-7-27(24)18-23/h2-19,22,33,37H,20-21H2,1H3,(H,38,41).
What are the key properties of methyl 3-[[5-chloro-2-(naphthalen-2-ylmethylamino)benzoyl]amino]-3-[4-(2-formylphenyl)phenyl]propanoate?
methyl 3-[[5-chloro-2-(naphthalen-2-ylmethylamino)benzoyl]amino]-3-[4-(2-formylphenyl)phenyl]propanoate has a molecular weight of 577.08 g/mol, XLogP of 7.62, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-chloro-2-(naphthalen-2-ylmethylamino)benzoyl]amino]-3-[4-(2-formylphenyl)phenyl]propanoate is sourced from PubChem (CID 87913264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).