(2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-cyanoimino-3-methylimidazolidin-1-yl)phenyl]pentanamide

C23H26ClN7O2 — CID 10367335

IUPAC(2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-cyanoimino-3-methylimidazolidin-1-yl)phenyl]pentanamide
SMILESCCC[C@@H](NC(=O)Nc1ccc(Cl)cc1)C(=O)Nc1ccc(N2CCN(C)/C2=N\C#N)cc1
InChIInChI=1S/C23H26ClN7O2/c1-3-4-20(29-22(33)28-18-7-5-16(24)6-8-18)21(32)27-17-9-11-19(12-10-17)31-14-13-30(2)23(31)26-15-25/h5-12,20H,3-4,13-14H2,1-2H3,(H,27,32)(H2,28,29,33)/b26-23+/t20-/m1/s1
InChIKeyJTHQTXPWBSTAGY-UAPGPWSHSA-N
MW467.96 g/mol
LogP3.86
Rot. Bonds7

About (2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-cyanoimino-3-methylimidazolidin-1-yl)phenyl]pentanamide

(2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-cyanoimino-3-methylimidazolidin-1-yl)phenyl]pentanamide (PubChem CID 10367335) has the molecular formula C23H26ClN7O2 and a molecular weight of 467.96 g/mol. Its IUPAC name is (2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-cyanoimino-3-methylimidazolidin-1-yl)phenyl]pentanamide.

Molecular Properties

Compound Name(2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-cyanoimino-3-methylimidazolidin-1-yl)phenyl]pentanamide
PubChem CID10367335
Molecular FormulaC23H26ClN7O2
Molecular Weight467.96 g/mol
Exact Mass467.18
IUPAC Name(2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-cyanoimino-3-methylimidazolidin-1-yl)phenyl]pentanamide
SMILESCCC[C@@H](NC(=O)Nc1ccc(Cl)cc1)C(=O)Nc1ccc(N2CCN(C)/C2=N\C#N)cc1
InChIInChI=1S/C23H26ClN7O2/c1-3-4-20(29-22(33)28-18-7-5-16(24)6-8-18)21(32)27-17-9-11-19(12-10-17)31-14-13-30(2)23(31)26-15-25/h5-12,20H,3-4,13-14H2,1-2H3,(H,27,32)(H2,28,29,33)/b26-23+/t20-/m1/s1
InChIKeyJTHQTXPWBSTAGY-UAPGPWSHSA-N
XLogP3.86
TPSA112.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.96
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-[2-(cyanoamino)-4,5-dihydroimidazol-1-yl]phenyl]pentanamide
CID 10253413
2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-oxopiperidin-1-yl)phenyl]pentanediamide
CID 69437433
(2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-[2-(cyanoamino)-4,5-dihydroimidazol-1-yl]phenyl]-3-(1-methylimidazol-4-yl)propanamide
CID 10368896
2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-oxopiperidin-1-yl)phenyl]butanediamide
CID 69439819
4-(amino-methyl-oxo-λ6-sulfanylidene)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-(3-oxomorpholin-4-yl)phenyl]butanamide
CID 90846289
(3S)-3-[(4-chlorophenyl)carbamoylamino]-4-[4-(1-methyl-4,5-dihydroimidazol-2-yl)anilino]-4-oxobutanoic acid
CID 11539529
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
(2S)-2-(4-chlorophenyl)sulfanyl-N-[4-(2-oxopyrrolidin-1-yl)phenyl]butanamide
CID 94028198
(2R)-2-[(5-chloro-2-cyanophenyl)carbamoylamino]pentanoic acid
CID 107567136
1-(4-chlorophenyl)-3-[(2S)-4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]urea
CID 110285689

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-cyanoimino-3-methylimidazolidin-1-yl)phenyl]pentanamide?
The IUPAC name of (2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-cyanoimino-3-methylimidazolidin-1-yl)phenyl]pentanamide (CID 10367335) is (2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-cyanoimino-3-methylimidazolidin-1-yl)phenyl]pentanamide.
What is the SMILES notation for (2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-cyanoimino-3-methylimidazolidin-1-yl)phenyl]pentanamide?
The canonical SMILES for (2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-cyanoimino-3-methylimidazolidin-1-yl)phenyl]pentanamide is CCC[C@@H](NC(=O)Nc1ccc(Cl)cc1)C(=O)Nc1ccc(N2CCN(C)/C2=N\C#N)cc1.
What is the InChIKey of (2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-cyanoimino-3-methylimidazolidin-1-yl)phenyl]pentanamide?
The InChIKey is JTHQTXPWBSTAGY-UAPGPWSHSA-N. The full InChI is InChI=1S/C23H26ClN7O2/c1-3-4-20(29-22(33)28-18-7-5-16(24)6-8-18)21(32)27-17-9-11-19(12-10-17)31-14-13-30(2)23(31)26-15-25/h5-12,20H,3-4,13-14H2,1-2H3,(H,27,32)(H2,28,29,33)/b26-23+/t20-/m1/s1.
What are the key properties of (2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-cyanoimino-3-methylimidazolidin-1-yl)phenyl]pentanamide?
(2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-cyanoimino-3-methylimidazolidin-1-yl)phenyl]pentanamide has a molecular weight of 467.96 g/mol, XLogP of 3.86, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-chlorophenyl)carbamoylamino]-N-[4-(2-cyanoimino-3-methylimidazolidin-1-yl)phenyl]pentanamide is sourced from PubChem (CID 10367335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).