(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(3-cyclopropyl-7-fluoro-2-oxobenzimidazol-1-yl)phenyl]propanoic acid

C26H20ClF2N3O4 — CID 164588572

IUPAC(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(3-cyclopropyl-7-fluoro-2-oxobenzimidazol-1-yl)phenyl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(-n2c(=O)n(C3CC3)c3cccc(F)c32)cc1)C(=O)O)c1c(F)cccc1Cl
InChIInChI=1S/C26H20ClF2N3O4/c27-17-3-1-4-18(28)22(17)24(33)30-20(25(34)35)13-14-7-9-16(10-8-14)32-23-19(29)5-2-6-21(23)31(26(32)36)15-11-12-15/h1-10,15,20H,11-13H2,(H,30,33)(H,34,35)/t20-/m0/s1
InChIKeyFEFJLHZVVQDEHC-FQEVSTJZSA-N
MW511.91 g/mol
LogP4.48
Rot. Bonds7

About (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(3-cyclopropyl-7-fluoro-2-oxobenzimidazol-1-yl)phenyl]propanoic acid

(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(3-cyclopropyl-7-fluoro-2-oxobenzimidazol-1-yl)phenyl]propanoic acid (PubChem CID 164588572) has the molecular formula C26H20ClF2N3O4 and a molecular weight of 511.91 g/mol. Its IUPAC name is (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(3-cyclopropyl-7-fluoro-2-oxobenzimidazol-1-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(3-cyclopropyl-7-fluoro-2-oxobenzimidazol-1-yl)phenyl]propanoic acid
PubChem CID164588572
Molecular FormulaC26H20ClF2N3O4
Molecular Weight511.91 g/mol
Exact Mass511.11
IUPAC Name(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(3-cyclopropyl-7-fluoro-2-oxobenzimidazol-1-yl)phenyl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(-n2c(=O)n(C3CC3)c3cccc(F)c32)cc1)C(=O)O)c1c(F)cccc1Cl
InChIInChI=1S/C26H20ClF2N3O4/c27-17-3-1-4-18(28)22(17)24(33)30-20(25(34)35)13-14-7-9-16(10-8-14)32-23-19(29)5-2-6-21(23)31(26(32)36)15-11-12-15/h1-10,15,20H,11-13H2,(H,30,33)(H,34,35)/t20-/m0/s1
InChIKeyFEFJLHZVVQDEHC-FQEVSTJZSA-N
XLogP4.48
TPSA93.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.91
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(5,7-difluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoic acid
CID 164588569
methyl 2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(7-fluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoate
CID 174152858
methyl (2S)-3-[4-(5-chloro-3-cyclopropyl-2-oxobenzimidazol-1-yl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate
CID 164588616
(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[6-(chloromethyl)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoic acid
CID 69200433
(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-4-[4-(5,7-difluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]butanoic acid
CID 170341839
(2S)-3-[4-(7-chloro-3,3-dimethyl-2-oxoindol-1-yl)phenyl]-2-[(2-chloro-6-fluorobenzoyl)amino]propanoic acid
CID 164588606
(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]butanedioic acid
CID 113226112
(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(1-methyl-2-oxoquinolin-3-yl)phenyl]propanoic acid
CID 58915100
(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-(cyclopropanecarbonylamino)propanoic acid
CID 68820355
(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]butanoic acid
CID 42255188
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2,4-dioxobenzo[g]quinazolin-3-yl)phenyl]propanoic acid
CID 59679406
methyl (2S)-2-amino-3-[4-[7-chloro-3-(oxan-4-yl)-2-oxobenzimidazol-1-yl]phenyl]propanoate
CID 164588581

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(3-cyclopropyl-7-fluoro-2-oxobenzimidazol-1-yl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(3-cyclopropyl-7-fluoro-2-oxobenzimidazol-1-yl)phenyl]propanoic acid (CID 164588572) is (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(3-cyclopropyl-7-fluoro-2-oxobenzimidazol-1-yl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(3-cyclopropyl-7-fluoro-2-oxobenzimidazol-1-yl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(3-cyclopropyl-7-fluoro-2-oxobenzimidazol-1-yl)phenyl]propanoic acid is O=C(N[C@@H](Cc1ccc(-n2c(=O)n(C3CC3)c3cccc(F)c32)cc1)C(=O)O)c1c(F)cccc1Cl.
What is the InChIKey of (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(3-cyclopropyl-7-fluoro-2-oxobenzimidazol-1-yl)phenyl]propanoic acid?
The InChIKey is FEFJLHZVVQDEHC-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H20ClF2N3O4/c27-17-3-1-4-18(28)22(17)24(33)30-20(25(34)35)13-14-7-9-16(10-8-14)32-23-19(29)5-2-6-21(23)31(26(32)36)15-11-12-15/h1-10,15,20H,11-13H2,(H,30,33)(H,34,35)/t20-/m0/s1.
What are the key properties of (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(3-cyclopropyl-7-fluoro-2-oxobenzimidazol-1-yl)phenyl]propanoic acid?
(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(3-cyclopropyl-7-fluoro-2-oxobenzimidazol-1-yl)phenyl]propanoic acid has a molecular weight of 511.91 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(3-cyclopropyl-7-fluoro-2-oxobenzimidazol-1-yl)phenyl]propanoic acid is sourced from PubChem (CID 164588572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).