(2R)-2-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]-4-methylpentanoic acid

C19H24N4O4 — CID 119363020

IUPAC(2R)-2-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NC(=O)c1cccc(NC(=O)CCn2ccnc2)c1)C(=O)O
InChIInChI=1S/C19H24N4O4/c1-13(2)10-16(19(26)27)22-18(25)14-4-3-5-15(11-14)21-17(24)6-8-23-9-7-20-12-23/h3-5,7,9,11-13,16H,6,8,10H2,1-2H3,(H,21,24)(H,22,25)(H,26,27)/t16-/m1/s1
InChIKeyCKEYNJGQZZHVDJ-MRXNPFEDSA-N
MW372.43 g/mol
LogP2.14
Rot. Bonds9

About (2R)-2-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]-4-methylpentanoic acid

(2R)-2-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]-4-methylpentanoic acid (PubChem CID 119363020) has the molecular formula C19H24N4O4 and a molecular weight of 372.43 g/mol. Its IUPAC name is (2R)-2-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]-4-methylpentanoic acid
PubChem CID119363020
Molecular FormulaC19H24N4O4
Molecular Weight372.43 g/mol
Exact Mass372.18
IUPAC Name(2R)-2-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@@H](NC(=O)c1cccc(NC(=O)CCn2ccnc2)c1)C(=O)O
InChIInChI=1S/C19H24N4O4/c1-13(2)10-16(19(26)27)22-18(25)14-4-3-5-15(11-14)21-17(24)6-8-23-9-7-20-12-23/h3-5,7,9,11-13,16H,6,8,10H2,1-2H3,(H,21,24)(H,22,25)(H,26,27)/t16-/m1/s1
InChIKeyCKEYNJGQZZHVDJ-MRXNPFEDSA-N
XLogP2.14
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

N-(3-chlorophenyl)-3-(3-imidazol-1-ylpropanoylamino)benzamide
CID 51124263
N-[2-(ethylamino)ethyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide;dihydrochloride
CID 119505500
methyl 2-chloro-5-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]benzoate
CID 55985393
N-[3-(dimethylsulfamoyl)phenyl]-3-(3-imidazol-1-ylpropanoylamino)benzamide
CID 55985510
(2R)-4-methyl-2-[[3-(propan-2-ylcarbamoylamino)benzoyl]amino]pentanoic acid
CID 119364531
N-cyclohexyl-3-(3-imidazol-1-ylpropanoylamino)benzamide
CID 47068944
N-[3-[[2-(2-fluorophenoxy)propanoylamino]carbamoyl]phenyl]-3-imidazol-1-ylpropanamide
CID 55986679
N-(4-fluoro-2-methylphenyl)-3-(3-imidazol-1-ylpropanoylamino)benzamide
CID 51124285
methyl 2-[[4-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]benzoyl]amino]acetate
CID 55983857
3-(3-imidazol-1-ylpropanoylamino)-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]benzamide
CID 55987091
3-(3-imidazol-1-ylpropanoylamino)-N-[4-(2-piperidin-1-ylethyl)phenyl]benzamide
CID 155945950
(2R)-2-[[3-(furan-2-carbonylamino)benzoyl]amino]-4-methylpentanoic acid
CID 119363496

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]-4-methylpentanoic acid (CID 119363020) is (2R)-2-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]-4-methylpentanoic acid is CC(C)C[C@@H](NC(=O)c1cccc(NC(=O)CCn2ccnc2)c1)C(=O)O.
What is the InChIKey of (2R)-2-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]-4-methylpentanoic acid?
The InChIKey is CKEYNJGQZZHVDJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H24N4O4/c1-13(2)10-16(19(26)27)22-18(25)14-4-3-5-15(11-14)21-17(24)6-8-23-9-7-20-12-23/h3-5,7,9,11-13,16H,6,8,10H2,1-2H3,(H,21,24)(H,22,25)(H,26,27)/t16-/m1/s1.
What are the key properties of (2R)-2-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]-4-methylpentanoic acid?
(2R)-2-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]-4-methylpentanoic acid has a molecular weight of 372.43 g/mol, XLogP of 2.14, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[3-(3-imidazol-1-ylpropanoylamino)benzoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 119363020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).