methyl 2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(5-isocyano-1,3-dioxoisoindol-2-yl)phenyl]propanoate

C27H20ClN3O5 — CID 20653586

IUPACmethyl 2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(5-isocyano-1,3-dioxoisoindol-2-yl)phenyl]propanoate
SMILES[C-]#[N+]c1ccc2c(c1)C(=O)N(c1ccc(CC(NC(=O)c3c(C)cccc3Cl)C(=O)OC)cc1)C2=O
InChIInChI=1S/C27H20ClN3O5/c1-15-5-4-6-21(28)23(15)24(32)30-22(27(35)36-3)13-16-7-10-18(11-8-16)31-25(33)19-12-9-17(29-2)14-20(19)26(31)34/h4-12,14,22H,13H2,1,3H3,(H,30,32)
InChIKeyXRCABWNUWWLDGP-UHFFFAOYSA-N
MW501.93 g/mol
LogP4.51
Rot. Bonds6

About methyl 2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(5-isocyano-1,3-dioxoisoindol-2-yl)phenyl]propanoate

methyl 2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(5-isocyano-1,3-dioxoisoindol-2-yl)phenyl]propanoate (PubChem CID 20653586) has the molecular formula C27H20ClN3O5 and a molecular weight of 501.93 g/mol. Its IUPAC name is methyl 2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(5-isocyano-1,3-dioxoisoindol-2-yl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(5-isocyano-1,3-dioxoisoindol-2-yl)phenyl]propanoate
PubChem CID20653586
Molecular FormulaC27H20ClN3O5
Molecular Weight501.93 g/mol
Exact Mass501.11
IUPAC Namemethyl 2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(5-isocyano-1,3-dioxoisoindol-2-yl)phenyl]propanoate
SMILES[C-]#[N+]c1ccc2c(c1)C(=O)N(c1ccc(CC(NC(=O)c3c(C)cccc3Cl)C(=O)OC)cc1)C2=O
InChIInChI=1S/C27H20ClN3O5/c1-15-5-4-6-21(28)23(15)24(32)30-22(27(35)36-3)13-16-7-10-18(11-8-16)31-25(33)19-12-9-17(29-2)14-20(19)26(31)34/h4-12,14,22H,13H2,1,3H3,(H,30,32)
InChIKeyXRCABWNUWWLDGP-UHFFFAOYSA-N
XLogP4.51
TPSA97.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.93
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl 2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(5-isocyano-1,3-dioxoisoindol-2-yl)phenyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,3,5-trioxoimidazo[1,5-a]pyridin-2-yl)phenyl]propanoate
CID 58915052
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[7-(dimethylamino)-1,3-dioxo-4H-isoquinolin-2-yl]phenyl]propanoate
CID 58567436
methyl (2S)-3-[4-[[(2R)-2-amino-4-methylpentanoyl]amino]phenyl]-2-[(2-chloro-6-methylbenzoyl)amino]propanoate
CID 54019591
methyl 3-[4-[(2-chloro-5-cyanobenzoyl)amino]phenyl]-2-[(2-chloro-6-methylbenzoyl)amino]propanoate
CID 20653591
methyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1,3-dimethyl-2,4-dioxo-6-(trifluoromethyl)pyrimidin-5-yl]phenyl]propanoate
CID 69342795
methyl (2S)-3-[4-(bromomethyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate
CID 59665346
4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]benzoic acid;ethane
CID 143677069
propyl 2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
CID 20653616
methyl 3-(4-aminophenyl)-2-[(2-chloro-6-methylbenzenecarbothioyl)amino]propanoate
CID 18406031
2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,4-dimethyl-2-oxo-3-pyridinyl)phenyl]propanoic acid;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,4-dimethyl-2-oxo-3-pyridinyl)phenyl]propanoate
CID 158011512
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-formylphenyl)phenyl]propanoate
CID 54369932
ethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoate
CID 10300478

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(5-isocyano-1,3-dioxoisoindol-2-yl)phenyl]propanoate?
The IUPAC name of methyl 2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(5-isocyano-1,3-dioxoisoindol-2-yl)phenyl]propanoate (CID 20653586) is methyl 2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(5-isocyano-1,3-dioxoisoindol-2-yl)phenyl]propanoate.
What is the SMILES notation for methyl 2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(5-isocyano-1,3-dioxoisoindol-2-yl)phenyl]propanoate?
The canonical SMILES for methyl 2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(5-isocyano-1,3-dioxoisoindol-2-yl)phenyl]propanoate is [C-]#[N+]c1ccc2c(c1)C(=O)N(c1ccc(CC(NC(=O)c3c(C)cccc3Cl)C(=O)OC)cc1)C2=O.
What is the InChIKey of methyl 2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(5-isocyano-1,3-dioxoisoindol-2-yl)phenyl]propanoate?
The InChIKey is XRCABWNUWWLDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClN3O5/c1-15-5-4-6-21(28)23(15)24(32)30-22(27(35)36-3)13-16-7-10-18(11-8-16)31-25(33)19-12-9-17(29-2)14-20(19)26(31)34/h4-12,14,22H,13H2,1,3H3,(H,30,32).
What are the key properties of methyl 2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(5-isocyano-1,3-dioxoisoindol-2-yl)phenyl]propanoate?
methyl 2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(5-isocyano-1,3-dioxoisoindol-2-yl)phenyl]propanoate has a molecular weight of 501.93 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(5-isocyano-1,3-dioxoisoindol-2-yl)phenyl]propanoate is sourced from PubChem (CID 20653586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).