(2S)-3-[4-(7-chloro-3,3-dimethyl-2-oxoindol-1-yl)phenyl]-2-[(2-chloro-6-fluorobenzoyl)amino]propanoic acid

C26H21Cl2FN2O4 — CID 164588606

IUPAC(2S)-3-[4-(7-chloro-3,3-dimethyl-2-oxoindol-1-yl)phenyl]-2-[(2-chloro-6-fluorobenzoyl)amino]propanoic acid
SMILESCC1(C)C(=O)N(c2ccc(C[C@H](NC(=O)c3c(F)cccc3Cl)C(=O)O)cc2)c2c(Cl)cccc21
InChIInChI=1S/C26H21Cl2FN2O4/c1-26(2)16-5-3-7-18(28)22(16)31(25(26)35)15-11-9-14(10-12-15)13-20(24(33)34)30-23(32)21-17(27)6-4-8-19(21)29/h3-12,20H,13H2,1-2H3,(H,30,32)(H,33,34)/t20-/m0/s1
InChIKeyNAJBSXQKIYZMTQ-FQEVSTJZSA-N
MW515.37 g/mol
LogP5.51
Rot. Bonds6

About (2S)-3-[4-(7-chloro-3,3-dimethyl-2-oxoindol-1-yl)phenyl]-2-[(2-chloro-6-fluorobenzoyl)amino]propanoic acid

(2S)-3-[4-(7-chloro-3,3-dimethyl-2-oxoindol-1-yl)phenyl]-2-[(2-chloro-6-fluorobenzoyl)amino]propanoic acid (PubChem CID 164588606) has the molecular formula C26H21Cl2FN2O4 and a molecular weight of 515.37 g/mol. Its IUPAC name is (2S)-3-[4-(7-chloro-3,3-dimethyl-2-oxoindol-1-yl)phenyl]-2-[(2-chloro-6-fluorobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(7-chloro-3,3-dimethyl-2-oxoindol-1-yl)phenyl]-2-[(2-chloro-6-fluorobenzoyl)amino]propanoic acid
PubChem CID164588606
Molecular FormulaC26H21Cl2FN2O4
Molecular Weight515.37 g/mol
Exact Mass514.09
IUPAC Name(2S)-3-[4-(7-chloro-3,3-dimethyl-2-oxoindol-1-yl)phenyl]-2-[(2-chloro-6-fluorobenzoyl)amino]propanoic acid
SMILESCC1(C)C(=O)N(c2ccc(C[C@H](NC(=O)c3c(F)cccc3Cl)C(=O)O)cc2)c2c(Cl)cccc21
InChIInChI=1S/C26H21Cl2FN2O4/c1-26(2)16-5-3-7-18(28)22(16)31(25(26)35)15-11-9-14(10-12-15)13-20(24(33)34)30-23(32)21-17(27)6-4-8-19(21)29/h3-12,20H,13H2,1-2H3,(H,30,32)(H,33,34)/t20-/m0/s1
InChIKeyNAJBSXQKIYZMTQ-FQEVSTJZSA-N
XLogP5.51
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.37
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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
(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]butanoic acid
CID 42255188
(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(3-cyclopropyl-7-fluoro-2-oxobenzimidazol-1-yl)phenyl]propanoic acid
CID 164588572
(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(1-methyl-2-oxoquinolin-3-yl)phenyl]propanoic acid
CID 58915100
methyl 2-[(2-chloro-6-fluorobenzoyl)amino]-3-phenylpropanoate
CID 110493573
(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]butanedioic acid
CID 113226112
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1,3,5-trioxoimidazo[1,5-a]pyridin-2-yl)phenyl]propanoic acid
CID 58915072
methyl (2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[5'-(dimethylamino)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]phenyl]propanoate
CID 164588607
methyl 2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-(7-fluoro-3-methyl-2-oxobenzimidazol-1-yl)phenyl]propanoate
CID 174152858
(2S)-3-[4-[(2-chloro-6-methylbenzoyl)amino]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 54097884
(2S)-3-[4-[(8aS)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl]phenyl]-2-[(2-chloro-6-methylbenzoyl)amino]propanoic acid
CID 139894003

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(7-chloro-3,3-dimethyl-2-oxoindol-1-yl)phenyl]-2-[(2-chloro-6-fluorobenzoyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[4-(7-chloro-3,3-dimethyl-2-oxoindol-1-yl)phenyl]-2-[(2-chloro-6-fluorobenzoyl)amino]propanoic acid (CID 164588606) is (2S)-3-[4-(7-chloro-3,3-dimethyl-2-oxoindol-1-yl)phenyl]-2-[(2-chloro-6-fluorobenzoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-(7-chloro-3,3-dimethyl-2-oxoindol-1-yl)phenyl]-2-[(2-chloro-6-fluorobenzoyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-(7-chloro-3,3-dimethyl-2-oxoindol-1-yl)phenyl]-2-[(2-chloro-6-fluorobenzoyl)amino]propanoic acid is CC1(C)C(=O)N(c2ccc(C[C@H](NC(=O)c3c(F)cccc3Cl)C(=O)O)cc2)c2c(Cl)cccc21.
What is the InChIKey of (2S)-3-[4-(7-chloro-3,3-dimethyl-2-oxoindol-1-yl)phenyl]-2-[(2-chloro-6-fluorobenzoyl)amino]propanoic acid?
The InChIKey is NAJBSXQKIYZMTQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H21Cl2FN2O4/c1-26(2)16-5-3-7-18(28)22(16)31(25(26)35)15-11-9-14(10-12-15)13-20(24(33)34)30-23(32)21-17(27)6-4-8-19(21)29/h3-12,20H,13H2,1-2H3,(H,30,32)(H,33,34)/t20-/m0/s1.
What are the key properties of (2S)-3-[4-(7-chloro-3,3-dimethyl-2-oxoindol-1-yl)phenyl]-2-[(2-chloro-6-fluorobenzoyl)amino]propanoic acid?
(2S)-3-[4-(7-chloro-3,3-dimethyl-2-oxoindol-1-yl)phenyl]-2-[(2-chloro-6-fluorobenzoyl)amino]propanoic acid has a molecular weight of 515.37 g/mol, XLogP of 5.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(7-chloro-3,3-dimethyl-2-oxoindol-1-yl)phenyl]-2-[(2-chloro-6-fluorobenzoyl)amino]propanoic acid is sourced from PubChem (CID 164588606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).