3-[[2-[3-[(2-chlorophenyl)carbamoylamino]propanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid

C27H27ClN4O5 — CID 10208322

IUPAC3-[[2-[3-[(2-chlorophenyl)carbamoylamino]propanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid
SMILESO=C(O)CC(NC(=O)CNC(=O)CCNC(=O)Nc1ccccc1Cl)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H27ClN4O5/c28-21-8-4-5-9-22(21)32-27(37)29-15-14-24(33)30-17-25(34)31-23(16-26(35)36)20-12-10-19(11-13-20)18-6-2-1-3-7-18/h1-13,23H,14-17H2,(H,30,33)(H,31,34)(H,35,36)(H2,29,32,37)
InChIKeyBRSMLKLPUOQNPW-UHFFFAOYSA-N
MW522.99 g/mol
LogP3.97
Rot. Bonds11

About 3-[[2-[3-[(2-chlorophenyl)carbamoylamino]propanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid

3-[[2-[3-[(2-chlorophenyl)carbamoylamino]propanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid (PubChem CID 10208322) has the molecular formula C27H27ClN4O5 and a molecular weight of 522.99 g/mol. Its IUPAC name is 3-[[2-[3-[(2-chlorophenyl)carbamoylamino]propanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[[2-[3-[(2-chlorophenyl)carbamoylamino]propanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid
PubChem CID10208322
Molecular FormulaC27H27ClN4O5
Molecular Weight522.99 g/mol
Exact Mass522.17
IUPAC Name3-[[2-[3-[(2-chlorophenyl)carbamoylamino]propanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid
SMILESO=C(O)CC(NC(=O)CNC(=O)CCNC(=O)Nc1ccccc1Cl)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H27ClN4O5/c28-21-8-4-5-9-22(21)32-27(37)29-15-14-24(33)30-17-25(34)31-23(16-26(35)36)20-12-10-19(11-13-20)18-6-2-1-3-7-18/h1-13,23H,14-17H2,(H,30,33)(H,31,34)(H,35,36)(H2,29,32,37)
InChIKeyBRSMLKLPUOQNPW-UHFFFAOYSA-N
XLogP3.97
TPSA136.63 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.99
LogP ≤ 53.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Analyze 3-[[2-[3-[(2-chlorophenyl)carbamoylamino]propanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic 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

3-[[2-[5-(butylcarbamoylamino)pentanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 10141550
3-[[2-[3-[[(1S)-1-naphthalen-1-ylethyl]carbamoylamino]propanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 10188052
4-[(2-chlorophenyl)carbamoylamino]butanoic acid
CID 28511695
(2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[2-[3-(propylcarbamoylamino)propanoylamino]acetyl]amino]propaneperoxoate
CID 142178036
CID 70011853
CID 70011853
3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]-3-(4-pyridin-4-ylphenyl)propanoic acid
CID 10276408
sodium;3-[4-(3-chloro-4-fluorophenyl)phenyl]-3-[[2-[5-(pyridin-2-ylamino)pentanoylamino]acetyl]amino]propanoic acid;hydride
CID 173242935
3-acetamido-3-(4-phenylphenyl)propanoic acid
CID 63649905
1-(2-amino-2-phenylethyl)-3-(2-chlorophenyl)urea
CID 63120342
(2S)-4-[(2-chlorophenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 114006714
3-[[2-[4-(2,2-dimethylpropoxycarbonylamino)butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid;3-[[2-[4-(phenylmethoxycarbonylamino)butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 157113322
3-[[2-[3-[9H-fluoren-9-yl(methoxycarbonyl)amino]propanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 10210593

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-[(2-chlorophenyl)carbamoylamino]propanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid?
The IUPAC name of 3-[[2-[3-[(2-chlorophenyl)carbamoylamino]propanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid (CID 10208322) is 3-[[2-[3-[(2-chlorophenyl)carbamoylamino]propanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid.
What is the SMILES notation for 3-[[2-[3-[(2-chlorophenyl)carbamoylamino]propanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid?
The canonical SMILES for 3-[[2-[3-[(2-chlorophenyl)carbamoylamino]propanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid is O=C(O)CC(NC(=O)CNC(=O)CCNC(=O)Nc1ccccc1Cl)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 3-[[2-[3-[(2-chlorophenyl)carbamoylamino]propanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid?
The InChIKey is BRSMLKLPUOQNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O5/c28-21-8-4-5-9-22(21)32-27(37)29-15-14-24(33)30-17-25(34)31-23(16-26(35)36)20-12-10-19(11-13-20)18-6-2-1-3-7-18/h1-13,23H,14-17H2,(H,30,33)(H,31,34)(H,35,36)(H2,29,32,37).
What are the key properties of 3-[[2-[3-[(2-chlorophenyl)carbamoylamino]propanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid?
3-[[2-[3-[(2-chlorophenyl)carbamoylamino]propanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid has a molecular weight of 522.99 g/mol, XLogP of 3.97, 11 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[3-[(2-chlorophenyl)carbamoylamino]propanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid is sourced from PubChem (CID 10208322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).