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

C22H21Cl2N3O4 — CID 87912957

IUPAC4-chloro-3-[3-chloro-4-[[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]benzoic acid
SMILESCC(C)C[C@H](NC(=O)c1ccc(-c2cc(C(=O)O)ccc2Cl)cc1Cl)C(=O)N(C)C#N
InChIInChI=1S/C22H21Cl2N3O4/c1-12(2)8-19(21(29)27(3)11-25)26-20(28)15-6-4-13(10-18(15)24)16-9-14(22(30)31)5-7-17(16)23/h4-7,9-10,12,19H,8H2,1-3H3,(H,26,28)(H,30,31)/t19-/m0/s1
InChIKeyBPNYHXQILPOKOE-IBGZPJMESA-N
MW462.33 g/mol
LogP4.44
Rot. Bonds7

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

4-chloro-3-[3-chloro-4-[[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]benzoic acid (PubChem CID 87912957) has the molecular formula C22H21Cl2N3O4 and a molecular weight of 462.33 g/mol. Its IUPAC name is 4-chloro-3-[3-chloro-4-[[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[3-chloro-4-[[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]benzoic acid
PubChem CID87912957
Molecular FormulaC22H21Cl2N3O4
Molecular Weight462.33 g/mol
Exact Mass461.09
IUPAC Name4-chloro-3-[3-chloro-4-[[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]benzoic acid
SMILESCC(C)C[C@H](NC(=O)c1ccc(-c2cc(C(=O)O)ccc2Cl)cc1Cl)C(=O)N(C)C#N
InChIInChI=1S/C22H21Cl2N3O4/c1-12(2)8-19(21(29)27(3)11-25)26-20(28)15-6-4-13(10-18(15)24)16-9-14(22(30)31)5-7-17(16)23/h4-7,9-10,12,19H,8H2,1-3H3,(H,26,28)(H,30,31)/t19-/m0/s1
InChIKeyBPNYHXQILPOKOE-IBGZPJMESA-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'}

Analyze 4-chloro-3-[3-chloro-4-[[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]benzoic acid 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

3-[4-[[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]-4-methylbenzoic acid
CID 87912937
3,5-dichloro-4-[4-[[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]benzoic acid
CID 87913014
methyl 4-chloro-3-[5-[[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-2-pyridinyl]benzoate
CID 87912980
3-chloro-N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(2,6-dichlorophenyl)benzamide
CID 87912969
3-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-phenylbenzoic acid
CID 87957847
N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-3,5-bis(furan-2-yl)benzamide
CID 87913003
4-chloro-3-(4-propan-2-ylphenyl)benzoic acid
CID 82124138
N-[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-4-(4-pyridin-4-ylpiperazin-1-yl)benzamide
CID 22893090
3-(carbamoylamino)-N-[1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]benzamide
CID 87953139
(2S)-2-[(2-chloro-4-iodobenzoyl)amino]-4-methylpentanoic acid
CID 119361057
N-[(2R)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-1H-pyridine-2-carboxamide
CID 90820866
cyanomethyl (2S)-2-[(2,4-dichlorobenzoyl)amino]-4-methylpentanoate
CID 7169258

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[3-chloro-4-[[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]benzoic acid?
The IUPAC name of 4-chloro-3-[3-chloro-4-[[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]benzoic acid (CID 87912957) is 4-chloro-3-[3-chloro-4-[[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[3-chloro-4-[[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]benzoic acid?
The canonical SMILES for 4-chloro-3-[3-chloro-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(-c2cc(C(=O)O)ccc2Cl)cc1Cl)C(=O)N(C)C#N.
What is the InChIKey of 4-chloro-3-[3-chloro-4-[[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]benzoic acid?
The InChIKey is BPNYHXQILPOKOE-IBGZPJMESA-N. The full InChI is InChI=1S/C22H21Cl2N3O4/c1-12(2)8-19(21(29)27(3)11-25)26-20(28)15-6-4-13(10-18(15)24)16-9-14(22(30)31)5-7-17(16)23/h4-7,9-10,12,19H,8H2,1-3H3,(H,26,28)(H,30,31)/t19-/m0/s1.
What are the key properties of 4-chloro-3-[3-chloro-4-[[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]benzoic acid?
4-chloro-3-[3-chloro-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 4-chloro-3-[3-chloro-4-[[(2S)-1-[cyano(methyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]benzoic acid is sourced from PubChem (CID 87912957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).