(2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-[2-(cyanoamino)-4,5-dihydroimidazol-1-yl]phenyl]pentanamide

C22H24ClN7O2 — CID 10253413

IUPAC(2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-[2-(cyanoamino)-4,5-dihydroimidazol-1-yl]phenyl]pentanamide
SMILESCCC[C@@H](NC(=O)Nc1ccc(Cl)cc1)C(=O)Nc1ccc(N2CCN=C2NC#N)cc1
InChIInChI=1S/C22H24ClN7O2/c1-2-3-19(29-22(32)28-17-6-4-15(23)5-7-17)20(31)27-16-8-10-18(11-9-16)30-13-12-25-21(30)26-14-24/h4-11,19H,2-3,12-13H2,1H3,(H,25,26)(H,27,31)(H2,28,29,32)/t19-/m1/s1
InChIKeyAYDDNOKNQXCDFC-LJQANCHMSA-N
MW453.93 g/mol
LogP3.52
Rot. Bonds7

About (2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-[2-(cyanoamino)-4,5-dihydroimidazol-1-yl]phenyl]pentanamide

(2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-[2-(cyanoamino)-4,5-dihydroimidazol-1-yl]phenyl]pentanamide (PubChem CID 10253413) has the molecular formula C22H24ClN7O2 and a molecular weight of 453.93 g/mol. Its IUPAC name is (2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-[2-(cyanoamino)-4,5-dihydroimidazol-1-yl]phenyl]pentanamide.

Molecular Properties

Compound Name(2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-[2-(cyanoamino)-4,5-dihydroimidazol-1-yl]phenyl]pentanamide
PubChem CID10253413
Molecular FormulaC22H24ClN7O2
Molecular Weight453.93 g/mol
Exact Mass453.17
IUPAC Name(2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-[2-(cyanoamino)-4,5-dihydroimidazol-1-yl]phenyl]pentanamide
SMILESCCC[C@@H](NC(=O)Nc1ccc(Cl)cc1)C(=O)Nc1ccc(N2CCN=C2NC#N)cc1
InChIInChI=1S/C22H24ClN7O2/c1-2-3-19(29-22(32)28-17-6-4-15(23)5-7-17)20(31)27-16-8-10-18(11-9-16)30-13-12-25-21(30)26-14-24/h4-11,19H,2-3,12-13H2,1H3,(H,25,26)(H,27,31)(H2,28,29,32)/t19-/m1/s1
InChIKeyAYDDNOKNQXCDFC-LJQANCHMSA-N
XLogP3.52
TPSA121.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.93
LogP ≤ 53.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

(2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-[2-(cyanoamino)-4,5-dihydroimidazol-1-yl]phenyl]-3-(1-methylimidazol-4-yl)propanamide
CID 10368896
(2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-cyanoimino-3-methylimidazolidin-1-yl)phenyl]pentanamide
CID 10367335
(3S)-3-[(4-chlorophenyl)carbamoylamino]-4-[4-(1-methyl-4,5-dihydroimidazol-2-yl)anilino]-4-oxobutanoic acid
CID 11539529
2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-oxopiperidin-1-yl)phenyl]pentanediamide
CID 69437433
(2R)-N-[4-(2-amino-4,5-dihydroimidazol-1-yl)phenyl]-2-[(4-chlorophenyl)carbamoylamino]-2-phenylacetamide
CID 11754112
2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-oxopiperidin-1-yl)phenyl]butanediamide
CID 69439819
(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
4-(amino-methyl-oxo-λ6-sulfanylidene)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-(3-oxomorpholin-4-yl)phenyl]butanamide
CID 90846289
1-(3,4-dichlorophenyl)-3-(1-phenyl-4,5-dihydroimidazol-2-yl)urea
CID 11046301
2-[(4-bromophenyl)carbamoylamino]-N-methylpentanamide
CID 90387021
(2R)-2-amino-N-(4-chlorophenyl)pentanamide
CID 93255469
2-[[4-(cyanomethyl)phenyl]carbamoylamino]pentanoic acid
CID 62301370

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-[2-(cyanoamino)-4,5-dihydroimidazol-1-yl]phenyl]pentanamide?
The IUPAC name of (2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-[2-(cyanoamino)-4,5-dihydroimidazol-1-yl]phenyl]pentanamide (CID 10253413) is (2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-[2-(cyanoamino)-4,5-dihydroimidazol-1-yl]phenyl]pentanamide.
What is the SMILES notation for (2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-[2-(cyanoamino)-4,5-dihydroimidazol-1-yl]phenyl]pentanamide?
The canonical SMILES for (2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-[2-(cyanoamino)-4,5-dihydroimidazol-1-yl]phenyl]pentanamide is CCC[C@@H](NC(=O)Nc1ccc(Cl)cc1)C(=O)Nc1ccc(N2CCN=C2NC#N)cc1.
What is the InChIKey of (2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-[2-(cyanoamino)-4,5-dihydroimidazol-1-yl]phenyl]pentanamide?
The InChIKey is AYDDNOKNQXCDFC-LJQANCHMSA-N. The full InChI is InChI=1S/C22H24ClN7O2/c1-2-3-19(29-22(32)28-17-6-4-15(23)5-7-17)20(31)27-16-8-10-18(11-9-16)30-13-12-25-21(30)26-14-24/h4-11,19H,2-3,12-13H2,1H3,(H,25,26)(H,27,31)(H2,28,29,32)/t19-/m1/s1.
What are the key properties of (2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-[2-(cyanoamino)-4,5-dihydroimidazol-1-yl]phenyl]pentanamide?
(2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-[2-(cyanoamino)-4,5-dihydroimidazol-1-yl]phenyl]pentanamide has a molecular weight of 453.93 g/mol, XLogP of 3.52, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-[2-(cyanoamino)-4,5-dihydroimidazol-1-yl]phenyl]pentanamide is sourced from PubChem (CID 10253413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).