N-benzoyl-4-methylphenylalanylproline

C22H24N2O4 — CID 2939573

IUPAC1-[2-benzamido-3-(4-methylphenyl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESCC1=CC=C(C=C1)CC(C(=O)N2CCCC2C(=O)O)NC(=O)C3=CC=CC=C3
InChIInChI=1S/C22H24N2O4/c1-15-9-11-16(12-10-15)14-18(23-20(25)17-6-3-2-4-7-17)21(26)24-13-5-8-19(24)22(27)28/h2-4,6-7,9-12,18-19H,5,8,13-14H2,1H3,(H,23,25)(H,27,28)
InChIKeyNXKCUCVHIBHEJZ-UHFFFAOYSA-N
MW380.40 g/mol
LogP3.20
Rot. Bonds6

About N-benzoyl-4-methylphenylalanylproline

N-benzoyl-4-methylphenylalanylproline (PubChem CID 2939573) has the molecular formula C22H24N2O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is 1-[2-benzamido-3-(4-methylphenyl)propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound NameN-benzoyl-4-methylphenylalanylproline
PubChem CID2939573
Molecular FormulaC22H24N2O4
Molecular Weight380.40 g/mol
Exact Mass380.17
IUPAC Name1-[2-benzamido-3-(4-methylphenyl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESCC1=CC=C(C=C1)CC(C(=O)N2CCCC2C(=O)O)NC(=O)C3=CC=CC=C3
InChIInChI=1S/C22H24N2O4/c1-15-9-11-16(12-10-15)14-18(23-20(25)17-6-3-2-4-7-17)21(26)24-13-5-8-19(24)22(27)28/h2-4,6-7,9-12,18-19H,5,8,13-14H2,1H3,(H,23,25)(H,27,28)
InChIKeyNXKCUCVHIBHEJZ-UHFFFAOYSA-N
XLogP3.20
TPSA86.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity565

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-benzoyl-4-methylphenylalanylproline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-benzoyl-4-methylphenylalanylproline?
The IUPAC name of N-benzoyl-4-methylphenylalanylproline (CID 2939573) is 1-[2-benzamido-3-(4-methylphenyl)propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for N-benzoyl-4-methylphenylalanylproline?
The canonical SMILES for N-benzoyl-4-methylphenylalanylproline is CC1=CC=C(C=C1)CC(C(=O)N2CCCC2C(=O)O)NC(=O)C3=CC=CC=C3.
What is the InChIKey of N-benzoyl-4-methylphenylalanylproline?
The InChIKey is NXKCUCVHIBHEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-15-9-11-16(12-10-15)14-18(23-20(25)17-6-3-2-4-7-17)21(26)24-13-5-8-19(24)22(27)28/h2-4,6-7,9-12,18-19H,5,8,13-14H2,1H3,(H,23,25)(H,27,28).
What are the key properties of N-benzoyl-4-methylphenylalanylproline?
N-benzoyl-4-methylphenylalanylproline has a molecular weight of 380.40 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzoyl-4-methylphenylalanylproline is sourced from PubChem (CID 2939573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).