3-[[2-[5-(butylcarbamoylamino)pentanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid

C27H36N4O5 — CID 10141550

IUPAC3-[[2-[5-(butylcarbamoylamino)pentanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid
SMILESCCCCNC(=O)NCCCCC(=O)NCC(=O)NC(CC(=O)O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H36N4O5/c1-2-3-16-28-27(36)29-17-8-7-11-24(32)30-19-25(33)31-23(18-26(34)35)22-14-12-21(13-15-22)20-9-5-4-6-10-20/h4-6,9-10,12-15,23H,2-3,7-8,11,16-19H2,1H3,(H,30,32)(H,31,33)(H,34,35)(H2,28,29,36)
InChIKeyMOBDZILYQSHWPB-UHFFFAOYSA-N
MW496.61 g/mol
LogP3.37
Rot. Bonds15

About 3-[[2-[5-(butylcarbamoylamino)pentanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid

3-[[2-[5-(butylcarbamoylamino)pentanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid (PubChem CID 10141550) has the molecular formula C27H36N4O5 and a molecular weight of 496.61 g/mol. Its IUPAC name is 3-[[2-[5-(butylcarbamoylamino)pentanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[[2-[5-(butylcarbamoylamino)pentanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid
PubChem CID10141550
Molecular FormulaC27H36N4O5
Molecular Weight496.61 g/mol
Exact Mass496.27
IUPAC Name3-[[2-[5-(butylcarbamoylamino)pentanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid
SMILESCCCCNC(=O)NCCCCC(=O)NCC(=O)NC(CC(=O)O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H36N4O5/c1-2-3-16-28-27(36)29-17-8-7-11-24(32)30-19-25(33)31-23(18-26(34)35)22-14-12-21(13-15-22)20-9-5-4-6-10-20/h4-6,9-10,12-15,23H,2-3,7-8,11,16-19H2,1H3,(H,30,32)(H,31,33)(H,34,35)(H2,28,29,36)
InChIKeyMOBDZILYQSHWPB-UHFFFAOYSA-N
XLogP3.37
TPSA136.63 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 53.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[[2-[5-(butylcarbamoylamino)pentanoylamino]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-[3-[(2-chlorophenyl)carbamoylamino]propanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 10208322
3-[[2-[3-[[(1S)-1-naphthalen-1-ylethyl]carbamoylamino]propanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 10188052
(2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[2-[3-(propylcarbamoylamino)propanoylamino]acetyl]amino]propaneperoxoate
CID 142178036
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
sodium 3-(4-phenylphenyl)-3-[[2-[5-(pyrimidin-2-ylamino)pentanoylamino]acetyl]amino]propanoate
CID 70012155
(2,2,2-trifluoroacetyl) 3-[[2-[4-(benzylcarbamoylamino)butanoylamino]acetyl]amino]-3-(4-phenylphenyl)propaneperoxoate
CID 142177998
3-[[2-[4-(pyridin-2-ylamino)butanoylamino]acetyl]amino]-3-(4-pyridin-4-ylphenyl)propanoic acid
CID 10276408
3-(4-phenylphenyl)-3-[[(2S)-2-[5-(pyridin-2-ylamino)pentanoylamino]pentanoyl]amino]propanoic acid
CID 10229602
3-[3-(ethylamino)propanoylamino]-3-phenylpropanoic acid
CID 62835144
N-butyl-8-(4-phenylphenyl)octanamide
CID 152778485
3-acetamido-3-(4-phenylphenyl)propanoic acid
CID 63649905
CID 70011853
CID 70011853

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[5-(butylcarbamoylamino)pentanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid?
The IUPAC name of 3-[[2-[5-(butylcarbamoylamino)pentanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid (CID 10141550) is 3-[[2-[5-(butylcarbamoylamino)pentanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid.
What is the SMILES notation for 3-[[2-[5-(butylcarbamoylamino)pentanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid?
The canonical SMILES for 3-[[2-[5-(butylcarbamoylamino)pentanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid is CCCCNC(=O)NCCCCC(=O)NCC(=O)NC(CC(=O)O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 3-[[2-[5-(butylcarbamoylamino)pentanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid?
The InChIKey is MOBDZILYQSHWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O5/c1-2-3-16-28-27(36)29-17-8-7-11-24(32)30-19-25(33)31-23(18-26(34)35)22-14-12-21(13-15-22)20-9-5-4-6-10-20/h4-6,9-10,12-15,23H,2-3,7-8,11,16-19H2,1H3,(H,30,32)(H,31,33)(H,34,35)(H2,28,29,36).
What are the key properties of 3-[[2-[5-(butylcarbamoylamino)pentanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid?
3-[[2-[5-(butylcarbamoylamino)pentanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid has a molecular weight of 496.61 g/mol, XLogP of 3.37, 15 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[5-(butylcarbamoylamino)pentanoylamino]acetyl]amino]-3-(4-phenylphenyl)propanoic acid is sourced from PubChem (CID 10141550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).