3,5-dichloro-4-[4-[[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]benzoic acid

C22H21Cl2N3O4 — CID 87913014

IUPAC3,5-dichloro-4-[4-[[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]benzoic acid
SMILESCC(C)C[C@H](NC(=O)c1ccc(-c2c(Cl)cc(C(=O)O)cc2Cl)cc1)C(=O)N(C)C#N
InChIInChI=1S/C22H21Cl2N3O4/c1-12(2)8-18(21(29)27(3)11-25)26-20(28)14-6-4-13(5-7-14)19-16(23)9-15(22(30)31)10-17(19)24/h4-7,9-10,12,18H,8H2,1-3H3,(H,26,28)(H,30,31)/t18-/m0/s1
InChIKeyKTOYUDJGVFNPIW-SFHVURJKSA-N
MW462.33 g/mol
LogP4.44
Rot. Bonds7

About 3,5-dichloro-4-[4-[[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]benzoic acid

3,5-dichloro-4-[4-[[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]benzoic acid (PubChem CID 87913014) has the molecular formula C22H21Cl2N3O4 and a molecular weight of 462.33 g/mol. Its IUPAC name is 3,5-dichloro-4-[4-[[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]benzoic acid.

Molecular Properties

Compound Name3,5-dichloro-4-[4-[[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]benzoic acid
PubChem CID87913014
Molecular FormulaC22H21Cl2N3O4
Molecular Weight462.33 g/mol
Exact Mass461.09
IUPAC Name3,5-dichloro-4-[4-[[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]benzoic acid
SMILESCC(C)C[C@H](NC(=O)c1ccc(-c2c(Cl)cc(C(=O)O)cc2Cl)cc1)C(=O)N(C)C#N
InChIInChI=1S/C22H21Cl2N3O4/c1-12(2)8-18(21(29)27(3)11-25)26-20(28)14-6-4-13(5-7-14)19-16(23)9-15(22(30)31)10-17(19)24/h4-7,9-10,12,18H,8H2,1-3H3,(H,26,28)(H,30,31)/t18-/m0/s1
InChIKeyKTOYUDJGVFNPIW-SFHVURJKSA-N
XLogP4.44
TPSA110.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.33
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

3-[4-[[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]-4-methylbenzoic acid
CID 87912937
3-chloro-N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(2,6-dichlorophenyl)benzamide
CID 87912969
4-chloro-3-[3-chloro-4-[[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]benzoic acid
CID 87912957
N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(4-pyridin-4-ylpiperazin-1-yl)benzamide
CID 22893090
methyl 4-chloro-3-[5-[[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-2-pyridinyl]benzoate
CID 87912980
N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-3,5-bis(furan-2-yl)benzamide
CID 87913003
N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(2-pyrrolidin-1-ylethylsulfonyl)benzamide
CID 87454760
3-(carbamoylamino)-N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]benzamide
CID 87953139
N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-4-thiophen-2-ylbenzamide
CID 71550994
N-[(2R)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-1H-pyridine-2-carboxamide
CID 90820866
N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(1,3,4-thiadiazol-2-ylcarbamoylamino)benzamide
CID 87953624
(2R)-2-[(3,4-dichlorobenzoyl)amino]-4-methylpentanoic acid
CID 78975640

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-[4-[[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]benzoic acid?
The IUPAC name of 3,5-dichloro-4-[4-[[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]benzoic acid (CID 87913014) is 3,5-dichloro-4-[4-[[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]benzoic acid.
What is the SMILES notation for 3,5-dichloro-4-[4-[[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]benzoic acid?
The canonical SMILES for 3,5-dichloro-4-[4-[[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]benzoic acid is CC(C)C[C@H](NC(=O)c1ccc(-c2c(Cl)cc(C(=O)O)cc2Cl)cc1)C(=O)N(C)C#N.
What is the InChIKey of 3,5-dichloro-4-[4-[[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]benzoic acid?
The InChIKey is KTOYUDJGVFNPIW-SFHVURJKSA-N. The full InChI is InChI=1S/C22H21Cl2N3O4/c1-12(2)8-18(21(29)27(3)11-25)26-20(28)14-6-4-13(5-7-14)19-16(23)9-15(22(30)31)10-17(19)24/h4-7,9-10,12,18H,8H2,1-3H3,(H,26,28)(H,30,31)/t18-/m0/s1.
What are the key properties of 3,5-dichloro-4-[4-[[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]benzoic acid?
3,5-dichloro-4-[4-[[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]benzoic acid has a molecular weight of 462.33 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-[4-[[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]benzoic acid is sourced from PubChem (CID 87913014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).