(2R)-2-amino-3-[(2-butyl-3H-benzimidazol-5-yl)amino]-2-[(3-cyanophenyl)methyl]-3-oxopropanoic acid

C22H23N5O3 — CID 154504002

IUPAC(2R)-2-amino-3-[(2-butyl-3H-benzimidazol-5-yl)amino]-2-[(3-cyanophenyl)methyl]-3-oxopropanoic acid
SMILESCCCCc1nc2ccc(NC(=O)[C@](N)(Cc3cccc(C#N)c3)C(=O)O)cc2[nH]1
InChIInChI=1S/C22H23N5O3/c1-2-3-7-19-26-17-9-8-16(11-18(17)27-19)25-20(28)22(24,21(29)30)12-14-5-4-6-15(10-14)13-23/h4-6,8-11H,2-3,7,12,24H2,1H3,(H,25,28)(H,26,27)(H,29,30)/t22-/m1/s1
InChIKeyREEQODBQICFUPF-JOCHJYFZSA-N
MW405.46 g/mol
LogP2.74
Rot. Bonds8

About (2R)-2-amino-3-[(2-butyl-3H-benzimidazol-5-yl)amino]-2-[(3-cyanophenyl)methyl]-3-oxopropanoic acid

(2R)-2-amino-3-[(2-butyl-3H-benzimidazol-5-yl)amino]-2-[(3-cyanophenyl)methyl]-3-oxopropanoic acid (PubChem CID 154504002) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is (2R)-2-amino-3-[(2-butyl-3H-benzimidazol-5-yl)amino]-2-[(3-cyanophenyl)methyl]-3-oxopropanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[(2-butyl-3H-benzimidazol-5-yl)amino]-2-[(3-cyanophenyl)methyl]-3-oxopropanoic acid
PubChem CID154504002
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Name(2R)-2-amino-3-[(2-butyl-3H-benzimidazol-5-yl)amino]-2-[(3-cyanophenyl)methyl]-3-oxopropanoic acid
SMILESCCCCc1nc2ccc(NC(=O)[C@](N)(Cc3cccc(C#N)c3)C(=O)O)cc2[nH]1
InChIInChI=1S/C22H23N5O3/c1-2-3-7-19-26-17-9-8-16(11-18(17)27-19)25-20(28)22(24,21(29)30)12-14-5-4-6-15(10-14)13-23/h4-6,8-11H,2-3,7,12,24H2,1H3,(H,25,28)(H,26,27)(H,29,30)/t22-/m1/s1
InChIKeyREEQODBQICFUPF-JOCHJYFZSA-N
XLogP2.74
TPSA144.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2R)-2-amino-3-[(2-butyl-3H-benzimidazol-5-yl)amino]-2-[(3-cyanophenyl)methyl]-3-oxopropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl (2R)-2-[(2-butyl-3H-benzimidazol-5-yl)carbamoylamino]-3-(3-cyanophenyl)propanoate
CID 57277590
4-(aminomethyl)-N-(2-butyl-3H-benzimidazol-5-yl)benzamide
CID 119854404
2-heptyl-3H-benzimidazole-5-carbonitrile
CID 79004327
2-pentadecyl-3H-benzimidazole-5-carboxylic acid;hydrochloride
CID 158269764
2-butyl-3H-benzimidazol-5-amine
CID 23301932
(2R)-N-(2-butyl-3H-benzimidazol-5-yl)morpholine-2-carboxamide
CID 126779606
ethyl 3-(6-cyano-1H-benzimidazol-2-yl)propanoate
CID 59214280
N-(4-cyanophenyl)-2-(2-ethyl-3H-benzimidazol-5-yl)acetamide
CID 110772803
2-amino-N-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-2-methylpentanamide
CID 119859268
4-methyl-N-[2-(2-phenylethyl)-3H-benzimidazol-5-yl]benzamide
CID 46328967
(2-butyl-3H-benzimidazol-5-yl)methanamine
CID 79004472
3-[(2-ethyl-3H-benzimidazol-5-yl)oxymethyl]benzonitrile
CID 84816265

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[(2-butyl-3H-benzimidazol-5-yl)amino]-2-[(3-cyanophenyl)methyl]-3-oxopropanoic acid?
The IUPAC name of (2R)-2-amino-3-[(2-butyl-3H-benzimidazol-5-yl)amino]-2-[(3-cyanophenyl)methyl]-3-oxopropanoic acid (CID 154504002) is (2R)-2-amino-3-[(2-butyl-3H-benzimidazol-5-yl)amino]-2-[(3-cyanophenyl)methyl]-3-oxopropanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[(2-butyl-3H-benzimidazol-5-yl)amino]-2-[(3-cyanophenyl)methyl]-3-oxopropanoic acid?
The canonical SMILES for (2R)-2-amino-3-[(2-butyl-3H-benzimidazol-5-yl)amino]-2-[(3-cyanophenyl)methyl]-3-oxopropanoic acid is CCCCc1nc2ccc(NC(=O)[C@](N)(Cc3cccc(C#N)c3)C(=O)O)cc2[nH]1.
What is the InChIKey of (2R)-2-amino-3-[(2-butyl-3H-benzimidazol-5-yl)amino]-2-[(3-cyanophenyl)methyl]-3-oxopropanoic acid?
The InChIKey is REEQODBQICFUPF-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-2-3-7-19-26-17-9-8-16(11-18(17)27-19)25-20(28)22(24,21(29)30)12-14-5-4-6-15(10-14)13-23/h4-6,8-11H,2-3,7,12,24H2,1H3,(H,25,28)(H,26,27)(H,29,30)/t22-/m1/s1.
What are the key properties of (2R)-2-amino-3-[(2-butyl-3H-benzimidazol-5-yl)amino]-2-[(3-cyanophenyl)methyl]-3-oxopropanoic acid?
(2R)-2-amino-3-[(2-butyl-3H-benzimidazol-5-yl)amino]-2-[(3-cyanophenyl)methyl]-3-oxopropanoic acid has a molecular weight of 405.46 g/mol, XLogP of 2.74, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[(2-butyl-3H-benzimidazol-5-yl)amino]-2-[(3-cyanophenyl)methyl]-3-oxopropanoic acid is sourced from PubChem (CID 154504002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).