methyl 3-[4-[(2-chloro-5-cyanobenzoyl)amino]phenyl]-2-[(2-chloro-6-methylbenzoyl)amino]propanoate

C26H21Cl2N3O4 — CID 20653591

IUPACmethyl 3-[4-[(2-chloro-5-cyanobenzoyl)amino]phenyl]-2-[(2-chloro-6-methylbenzoyl)amino]propanoate
SMILESCOC(=O)C(Cc1ccc(NC(=O)c2cc(C#N)ccc2Cl)cc1)NC(=O)c1c(C)cccc1Cl
InChIInChI=1S/C26H21Cl2N3O4/c1-15-4-3-5-21(28)23(15)25(33)31-22(26(34)35-2)13-16-6-9-18(10-7-16)30-24(32)19-12-17(14-29)8-11-20(19)27/h3-12,22H,13H2,1-2H3,(H,30,32)(H,31,33)
InChIKeyQTSNZIHXWYBPIB-UHFFFAOYSA-N
MW510.38 g/mol
LogP4.94
Rot. Bonds7

About methyl 3-[4-[(2-chloro-5-cyanobenzoyl)amino]phenyl]-2-[(2-chloro-6-methylbenzoyl)amino]propanoate

methyl 3-[4-[(2-chloro-5-cyanobenzoyl)amino]phenyl]-2-[(2-chloro-6-methylbenzoyl)amino]propanoate (PubChem CID 20653591) has the molecular formula C26H21Cl2N3O4 and a molecular weight of 510.38 g/mol. Its IUPAC name is methyl 3-[4-[(2-chloro-5-cyanobenzoyl)amino]phenyl]-2-[(2-chloro-6-methylbenzoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[(2-chloro-5-cyanobenzoyl)amino]phenyl]-2-[(2-chloro-6-methylbenzoyl)amino]propanoate
PubChem CID20653591
Molecular FormulaC26H21Cl2N3O4
Molecular Weight510.38 g/mol
Exact Mass509.09
IUPAC Namemethyl 3-[4-[(2-chloro-5-cyanobenzoyl)amino]phenyl]-2-[(2-chloro-6-methylbenzoyl)amino]propanoate
SMILESCOC(=O)C(Cc1ccc(NC(=O)c2cc(C#N)ccc2Cl)cc1)NC(=O)c1c(C)cccc1Cl
InChIInChI=1S/C26H21Cl2N3O4/c1-15-4-3-5-21(28)23(15)25(33)31-22(26(34)35-2)13-16-6-9-18(10-7-16)30-24(32)19-12-17(14-29)8-11-20(19)27/h3-12,22H,13H2,1-2H3,(H,30,32)(H,31,33)
InChIKeyQTSNZIHXWYBPIB-UHFFFAOYSA-N
XLogP4.94
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.38
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-[4-[(2-chloro-5-cyanobenzoyl)amino]phenyl]-2-[(2-chloro-6-methylbenzoyl)amino]propanoate with MolForge

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Related Compounds

methyl 3-[4-[(2-chloro-5-cyanobenzoyl)amino]phenyl]-2-methylpropanoate
CID 23384187
methyl (2S)-3-[4-[[(2R)-2-amino-4-methylpentanoyl]amino]phenyl]-2-[(2-chloro-6-methylbenzoyl)amino]propanoate
CID 54019591
propyl 2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
CID 20653616
(2S)-3-[4-[(2-chloro-6-methylbenzoyl)amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 54097884
methyl (2S)-3-[4-[(4-aminopyrimidine-5-carbonyl)amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate
CID 86600884
3-[4-[(2-chloro-5-cyanobenzoyl)amino]phenyl]-2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]amino]propanoic acid
CID 22660233
(1-methylpiperidin-4-yl) 2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
CID 20653491
2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid;1-iodo-2-methylpropane;2-methylpropyl 2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
CID 157240766
methyl (2S)-3-[4-(bromomethyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate
CID 59665346
2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 146156541
methyl (2S)-3-(3-acetyl-4-hydroxyphenyl)-2-[(2,6-dichlorobenzoyl)amino]propanoate
CID 142343966
methyl (2S)-2-[[2-chloro-5-(4-methylphenyl)sulfonylphenyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
CID 69375539

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(2-chloro-5-cyanobenzoyl)amino]phenyl]-2-[(2-chloro-6-methylbenzoyl)amino]propanoate?
The IUPAC name of methyl 3-[4-[(2-chloro-5-cyanobenzoyl)amino]phenyl]-2-[(2-chloro-6-methylbenzoyl)amino]propanoate (CID 20653591) is methyl 3-[4-[(2-chloro-5-cyanobenzoyl)amino]phenyl]-2-[(2-chloro-6-methylbenzoyl)amino]propanoate.
What is the SMILES notation for methyl 3-[4-[(2-chloro-5-cyanobenzoyl)amino]phenyl]-2-[(2-chloro-6-methylbenzoyl)amino]propanoate?
The canonical SMILES for methyl 3-[4-[(2-chloro-5-cyanobenzoyl)amino]phenyl]-2-[(2-chloro-6-methylbenzoyl)amino]propanoate is COC(=O)C(Cc1ccc(NC(=O)c2cc(C#N)ccc2Cl)cc1)NC(=O)c1c(C)cccc1Cl.
What is the InChIKey of methyl 3-[4-[(2-chloro-5-cyanobenzoyl)amino]phenyl]-2-[(2-chloro-6-methylbenzoyl)amino]propanoate?
The InChIKey is QTSNZIHXWYBPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2N3O4/c1-15-4-3-5-21(28)23(15)25(33)31-22(26(34)35-2)13-16-6-9-18(10-7-16)30-24(32)19-12-17(14-29)8-11-20(19)27/h3-12,22H,13H2,1-2H3,(H,30,32)(H,31,33).
What are the key properties of methyl 3-[4-[(2-chloro-5-cyanobenzoyl)amino]phenyl]-2-[(2-chloro-6-methylbenzoyl)amino]propanoate?
methyl 3-[4-[(2-chloro-5-cyanobenzoyl)amino]phenyl]-2-[(2-chloro-6-methylbenzoyl)amino]propanoate has a molecular weight of 510.38 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(2-chloro-5-cyanobenzoyl)amino]phenyl]-2-[(2-chloro-6-methylbenzoyl)amino]propanoate is sourced from PubChem (CID 20653591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).