3-phenyl-4-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]butanoic acid

C23H26N2O5 — CID 3256466

IUPAC3-phenyl-4-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]butanoic acid
SMILESO=C(O)CC(CNC(=O)C1CCCN1C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C23H26N2O5/c26-21(27)14-19(18-10-5-2-6-11-18)15-24-22(28)20-12-7-13-25(20)23(29)30-16-17-8-3-1-4-9-17/h1-6,8-11,19-20H,7,12-16H2,(H,24,28)(H,26,27)
InChIKeyYWCMVBHNMHKDLX-UHFFFAOYSA-N
MW410.47 g/mol
LogP3.16
Rot. Bonds8

About 3-phenyl-4-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]butanoic acid

3-phenyl-4-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]butanoic acid (PubChem CID 3256466) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is 3-phenyl-4-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name3-phenyl-4-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]butanoic acid
PubChem CID3256466
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Name3-phenyl-4-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]butanoic acid
SMILESO=C(O)CC(CNC(=O)C1CCCN1C(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C23H26N2O5/c26-21(27)14-19(18-10-5-2-6-11-18)15-24-22(28)20-12-7-13-25(20)23(29)30-16-17-8-3-1-4-9-17/h1-6,8-11,19-20H,7,12-16H2,(H,24,28)(H,26,27)
InChIKeyYWCMVBHNMHKDLX-UHFFFAOYSA-N
XLogP3.16
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-phenyl-4-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]butanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

Mdl-28170
CID 72430
Mdl 201053
CID 122019
Flovagatran
CID 9871747
N2-((Phenylmethoxy)carbonyl)-L-asparaginyl-(alphaS,betaS)-beta-amino-alpha-hydroxybenzenebutanoyl-N-(1,1-dimethylethyl)-L-prolinamide
CID 65004
Benzyloxycarbonyl-L-phenylalanine
CID 70878
Tl-3-093
CID 444425
N-((Phenylmethoxy)carbonyl)-L-phenylalanyl-L-phenylalanine
CID 114619
Z-Phe-Leu-OH
CID 7272330
N-benzyloxycarbonyl-DL-3-phenylalanine
CID 100081
N-(Benzyloxycarbonyl)-D-phenylalanine
CID 675678
(2S)-N-((1S,2S)-3-{(5S,3R)-5-[N-(tert-butyl)carbamoyl]-3-hydroxypyrrolidinyl}-2-hydroxy-3-oxo-1-benzylpropyl)-3-carbamoyl-2-[(phenylmethoxy)carbonylamino]propanamide
CID 473122
AHPBA 33a
CID 473130

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-4-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]butanoic acid?
The IUPAC name of 3-phenyl-4-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]butanoic acid (CID 3256466) is 3-phenyl-4-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]butanoic acid.
What is the SMILES notation for 3-phenyl-4-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]butanoic acid?
The canonical SMILES for 3-phenyl-4-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]butanoic acid is O=C(O)CC(CNC(=O)C1CCCN1C(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of 3-phenyl-4-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]butanoic acid?
The InChIKey is YWCMVBHNMHKDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5/c26-21(27)14-19(18-10-5-2-6-11-18)15-24-22(28)20-12-7-13-25(20)23(29)30-16-17-8-3-1-4-9-17/h1-6,8-11,19-20H,7,12-16H2,(H,24,28)(H,26,27).
What are the key properties of 3-phenyl-4-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]butanoic acid?
3-phenyl-4-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]butanoic acid has a molecular weight of 410.47 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-4-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)amino]butanoic acid is sourced from PubChem (CID 3256466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).