(3S)-3-[(4-chlorophenyl)carbamoylamino]-4-[4-(1-methyl-4,5-dihydroimidazol-2-yl)anilino]-4-oxobutanoic acid

C21H22ClN5O4 — CID 11539529

IUPAC(3S)-3-[(4-chlorophenyl)carbamoylamino]-4-[4-(1-methyl-4,5-dihydroimidazol-2-yl)anilino]-4-oxobutanoic acid
SMILESCN1CCN=C1c1ccc(NC(=O)[C@H](CC(=O)O)NC(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H22ClN5O4/c1-27-11-10-23-19(27)13-2-6-15(7-3-13)24-20(30)17(12-18(28)29)26-21(31)25-16-8-4-14(22)5-9-16/h2-9,17H,10-12H2,1H3,(H,24,30)(H,28,29)(H2,25,26,31)/t17-/m0/s1
InChIKeyFPSBPSRFBXEJPO-KRWDZBQOSA-N
MW443.89 g/mol
LogP2.64
Rot. Bonds7

About (3S)-3-[(4-chlorophenyl)carbamoylamino]-4-[4-(1-methyl-4,5-dihydroimidazol-2-yl)anilino]-4-oxobutanoic acid

(3S)-3-[(4-chlorophenyl)carbamoylamino]-4-[4-(1-methyl-4,5-dihydroimidazol-2-yl)anilino]-4-oxobutanoic acid (PubChem CID 11539529) has the molecular formula C21H22ClN5O4 and a molecular weight of 443.89 g/mol. Its IUPAC name is (3S)-3-[(4-chlorophenyl)carbamoylamino]-4-[4-(1-methyl-4,5-dihydroimidazol-2-yl)anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[(4-chlorophenyl)carbamoylamino]-4-[4-(1-methyl-4,5-dihydroimidazol-2-yl)anilino]-4-oxobutanoic acid
PubChem CID11539529
Molecular FormulaC21H22ClN5O4
Molecular Weight443.89 g/mol
Exact Mass443.14
IUPAC Name(3S)-3-[(4-chlorophenyl)carbamoylamino]-4-[4-(1-methyl-4,5-dihydroimidazol-2-yl)anilino]-4-oxobutanoic acid
SMILESCN1CCN=C1c1ccc(NC(=O)[C@H](CC(=O)O)NC(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H22ClN5O4/c1-27-11-10-23-19(27)13-2-6-15(7-3-13)24-20(30)17(12-18(28)29)26-21(31)25-16-8-4-14(22)5-9-16/h2-9,17H,10-12H2,1H3,(H,24,30)(H,28,29)(H2,25,26,31)/t17-/m0/s1
InChIKeyFPSBPSRFBXEJPO-KRWDZBQOSA-N
XLogP2.64
TPSA123.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.89
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-3-(4-phenyl-1,3-dioxetan-2-yl)propanamide
CID 70910951
2-(N-carbamoyl-4-chloroanilino)-N-[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]butanediamide
CID 68693079
2-(N-carbamoyl-4-chloroanilino)-N-[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-2-thiophen-3-ylacetamide
CID 68695654
2-[(4-ethynylphenyl)carbamoylamino]-N-[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-2-thiophen-2-ylacetamide
CID 11612264
(2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-[2-(cyanoamino)-4,5-dihydroimidazol-1-yl]phenyl]pentanamide
CID 10253413
N-(4-chlorophenyl)-2-[2-[2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-2-oxoethyl]benzamide
CID 159828628
(2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-[2-(cyanoamino)-4,5-dihydroimidazol-1-yl]phenyl]-3-(1-methylimidazol-4-yl)propanamide
CID 10368896
5-chloro-N-(5-chloro-2-pyridinyl)-2-[2-[4-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]-2-oxoethyl]benzamide
CID 148805295
2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-oxopiperidin-1-yl)phenyl]butanediamide
CID 69439819
(3S)-3-(azepan-1-yl)-4-(4-chloroanilino)-4-oxobutanoic acid
CID 7247950
4-(4-chloroanilino)-4-oxo-3-piperidin-1-ylbutanoic acid
CID 2957775
(2R)-2-[[(2S)-2-[(4-chlorophenyl)carbamoylamino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 40551472

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4-chlorophenyl)carbamoylamino]-4-[4-(1-methyl-4,5-dihydroimidazol-2-yl)anilino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[(4-chlorophenyl)carbamoylamino]-4-[4-(1-methyl-4,5-dihydroimidazol-2-yl)anilino]-4-oxobutanoic acid (CID 11539529) is (3S)-3-[(4-chlorophenyl)carbamoylamino]-4-[4-(1-methyl-4,5-dihydroimidazol-2-yl)anilino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[(4-chlorophenyl)carbamoylamino]-4-[4-(1-methyl-4,5-dihydroimidazol-2-yl)anilino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[(4-chlorophenyl)carbamoylamino]-4-[4-(1-methyl-4,5-dihydroimidazol-2-yl)anilino]-4-oxobutanoic acid is CN1CCN=C1c1ccc(NC(=O)[C@H](CC(=O)O)NC(=O)Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of (3S)-3-[(4-chlorophenyl)carbamoylamino]-4-[4-(1-methyl-4,5-dihydroimidazol-2-yl)anilino]-4-oxobutanoic acid?
The InChIKey is FPSBPSRFBXEJPO-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22ClN5O4/c1-27-11-10-23-19(27)13-2-6-15(7-3-13)24-20(30)17(12-18(28)29)26-21(31)25-16-8-4-14(22)5-9-16/h2-9,17H,10-12H2,1H3,(H,24,30)(H,28,29)(H2,25,26,31)/t17-/m0/s1.
What are the key properties of (3S)-3-[(4-chlorophenyl)carbamoylamino]-4-[4-(1-methyl-4,5-dihydroimidazol-2-yl)anilino]-4-oxobutanoic acid?
(3S)-3-[(4-chlorophenyl)carbamoylamino]-4-[4-(1-methyl-4,5-dihydroimidazol-2-yl)anilino]-4-oxobutanoic acid has a molecular weight of 443.89 g/mol, XLogP of 2.64, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4-chlorophenyl)carbamoylamino]-4-[4-(1-methyl-4,5-dihydroimidazol-2-yl)anilino]-4-oxobutanoic acid is sourced from PubChem (CID 11539529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).