methyl (2S)-3-[4-(5-chloro-3-cyclopropyl-2-oxobenzimidazol-1-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate

C27H22Cl3N3O4 — CID 164588616

IUPACmethyl (2S)-3-[4-(5-chloro-3-cyclopropyl-2-oxobenzimidazol-1-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-n2c(=O)n(C3CC3)c3cc(Cl)ccc32)cc1)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C27H22Cl3N3O4/c1-37-26(35)21(31-25(34)24-19(29)3-2-4-20(24)30)13-15-5-8-17(9-6-15)32-22-12-7-16(28)14-23(22)33(27(32)36)18-10-11-18/h2-9,12,14,18,21H,10-11,13H2,1H3,(H,31,34)/t21-/m0/s1
InChIKeyWOPUXQSJWQTIKI-NRFANRHFSA-N
MW558.85 g/mol
LogP5.60
Rot. Bonds7

About methyl (2S)-3-[4-(5-chloro-3-cyclopropyl-2-oxobenzimidazol-1-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate

methyl (2S)-3-[4-(5-chloro-3-cyclopropyl-2-oxobenzimidazol-1-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate (PubChem CID 164588616) has the molecular formula C27H22Cl3N3O4 and a molecular weight of 558.85 g/mol. Its IUPAC name is methyl (2S)-3-[4-(5-chloro-3-cyclopropyl-2-oxobenzimidazol-1-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[4-(5-chloro-3-cyclopropyl-2-oxobenzimidazol-1-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate
PubChem CID164588616
Molecular FormulaC27H22Cl3N3O4
Molecular Weight558.85 g/mol
Exact Mass557.07
IUPAC Namemethyl (2S)-3-[4-(5-chloro-3-cyclopropyl-2-oxobenzimidazol-1-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-n2c(=O)n(C3CC3)c3cc(Cl)ccc32)cc1)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C27H22Cl3N3O4/c1-37-26(35)21(31-25(34)24-19(29)3-2-4-20(24)30)13-15-5-8-17(9-6-15)32-22-12-7-16(28)14-23(22)33(27(32)36)18-10-11-18/h2-9,12,14,18,21H,10-11,13H2,1H3,(H,31,34)/t21-/m0/s1
InChIKeyWOPUXQSJWQTIKI-NRFANRHFSA-N
XLogP5.60
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.85
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(3-cyclopropyl-7-fluoro-2-oxobenzimidazol-1-yl)phenyl]propanoic acid
CID 164588572
methyl (2S)-3-[4-(bromomethyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate
CID 59665346
methyl 2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(7-fluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoate
CID 174152858
[3-chloro-2-[[(2S)-3-[4-(6-hydroxy-1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]phenyl]chloranium
CID 143067371
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,3,5-trioxoimidazo[1,5-a]pyridin-2-yl)phenyl]propanoate
CID 58915052
methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(oxan-4-yl)phenyl]propanoate
CID 76599481
methyl 2-[(2,6-dichlorobenzoyl)amino]-3-(4-piperidin-4-ylphenyl)propanoate
CID 76599473
4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]benzoic acid;ethane
CID 143677069
ethane;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[4-(oxan-4-yl)phenyl]propanoate
CID 143466974
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]propanoate
CID 59665288
methyl (2S)-2-amino-3-[4-[7-chloro-3-(oxan-4-yl)-2-oxobenzimidazol-1-yl]phenyl]propanoate
CID 164588581
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]propanoate
CID 66842913

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[4-(5-chloro-3-cyclopropyl-2-oxobenzimidazol-1-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate?
The IUPAC name of methyl (2S)-3-[4-(5-chloro-3-cyclopropyl-2-oxobenzimidazol-1-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate (CID 164588616) is methyl (2S)-3-[4-(5-chloro-3-cyclopropyl-2-oxobenzimidazol-1-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-3-[4-(5-chloro-3-cyclopropyl-2-oxobenzimidazol-1-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate?
The canonical SMILES for methyl (2S)-3-[4-(5-chloro-3-cyclopropyl-2-oxobenzimidazol-1-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate is COC(=O)[C@H](Cc1ccc(-n2c(=O)n(C3CC3)c3cc(Cl)ccc32)cc1)NC(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of methyl (2S)-3-[4-(5-chloro-3-cyclopropyl-2-oxobenzimidazol-1-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate?
The InChIKey is WOPUXQSJWQTIKI-NRFANRHFSA-N. The full InChI is InChI=1S/C27H22Cl3N3O4/c1-37-26(35)21(31-25(34)24-19(29)3-2-4-20(24)30)13-15-5-8-17(9-6-15)32-22-12-7-16(28)14-23(22)33(27(32)36)18-10-11-18/h2-9,12,14,18,21H,10-11,13H2,1H3,(H,31,34)/t21-/m0/s1.
What are the key properties of methyl (2S)-3-[4-(5-chloro-3-cyclopropyl-2-oxobenzimidazol-1-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate?
methyl (2S)-3-[4-(5-chloro-3-cyclopropyl-2-oxobenzimidazol-1-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate has a molecular weight of 558.85 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[4-(5-chloro-3-cyclopropyl-2-oxobenzimidazol-1-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate is sourced from PubChem (CID 164588616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).