4-phenyl-2-[[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]benzoyl]amino]butanoic acid

C30H28N4O5 — CID 90426789

IUPAC4-phenyl-2-[[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]benzoyl]amino]butanoic acid
SMILESCC(OC(=O)Nc1cncnc1-c1ccc(C(=O)NC(CCc2ccccc2)C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C30H28N4O5/c1-20(22-10-6-3-7-11-22)39-30(38)34-26-18-31-19-32-27(26)23-13-15-24(16-14-23)28(35)33-25(29(36)37)17-12-21-8-4-2-5-9-21/h2-11,13-16,18-20,25H,12,17H2,1H3,(H,33,35)(H,34,38)(H,36,37)
InChIKeyGMWRKJRCGFWPHA-UHFFFAOYSA-N
MW524.58 g/mol
LogP5.27
Rot. Bonds10

About 4-phenyl-2-[[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]benzoyl]amino]butanoic acid

4-phenyl-2-[[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]benzoyl]amino]butanoic acid (PubChem CID 90426789) has the molecular formula C30H28N4O5 and a molecular weight of 524.58 g/mol. Its IUPAC name is 4-phenyl-2-[[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-phenyl-2-[[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]benzoyl]amino]butanoic acid
PubChem CID90426789
Molecular FormulaC30H28N4O5
Molecular Weight524.58 g/mol
Exact Mass524.21
IUPAC Name4-phenyl-2-[[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]benzoyl]amino]butanoic acid
SMILESCC(OC(=O)Nc1cncnc1-c1ccc(C(=O)NC(CCc2ccccc2)C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C30H28N4O5/c1-20(22-10-6-3-7-11-22)39-30(38)34-26-18-31-19-32-27(26)23-13-15-24(16-14-23)28(35)33-25(29(36)37)17-12-21-8-4-2-5-9-21/h2-11,13-16,18-20,25H,12,17H2,1H3,(H,33,35)(H,34,38)(H,36,37)
InChIKeyGMWRKJRCGFWPHA-UHFFFAOYSA-N
XLogP5.27
TPSA130.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.58
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-phenyl-2-[[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]benzoyl]amino]butanoic acid with MolForge

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Related Compounds

4-phenyl-3-[[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]phenyl]methoxy]butanoic acid
CID 90427471
3-phenyl-2-[[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]phenyl]methoxy]propanoic acid
CID 90427390
2-[[4-[1,3-dimethyl-4-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-5-yl]benzoyl]amino]-3-phenylpropanoic acid
CID 90428287
4-cyclopropyl-2-[[4-[3-methyl-5-(1-phenylethoxycarbonylamino)-1,2-oxazol-4-yl]benzoyl]amino]butanoic acid
CID 172724894
(2S)-2-benzamido-4-phenylbutanoic acid
CID 22824842
2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]benzoyl]amino]-3-phenoxypropanoic acid
CID 90427168
3-cyclopropyl-2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]benzoyl]amino]propanoic acid
CID 90427068
3-(3,4-difluorophenyl)-2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]benzoyl]amino]propanoic acid
CID 90427069
(2S)-2-[[4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylmethoxybenzoyl]amino]-4-phenylbutanoic acid
CID 56659990
(2R)-2-[(4-phenylbenzoyl)amino]pentanoic acid
CID 126627406
2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,5-dimethylpyrazol-3-yl]benzoyl]amino]-3-phenylpropanoic acid
CID 90428293
(2S)-4-phenyl-2-[[3-(pyridin-3-ylmethoxy)benzoyl]amino]butanoic acid
CID 146099236

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-[[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]benzoyl]amino]butanoic acid?
The IUPAC name of 4-phenyl-2-[[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]benzoyl]amino]butanoic acid (CID 90426789) is 4-phenyl-2-[[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]benzoyl]amino]butanoic acid.
What is the SMILES notation for 4-phenyl-2-[[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]benzoyl]amino]butanoic acid?
The canonical SMILES for 4-phenyl-2-[[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]benzoyl]amino]butanoic acid is CC(OC(=O)Nc1cncnc1-c1ccc(C(=O)NC(CCc2ccccc2)C(=O)O)cc1)c1ccccc1.
What is the InChIKey of 4-phenyl-2-[[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]benzoyl]amino]butanoic acid?
The InChIKey is GMWRKJRCGFWPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O5/c1-20(22-10-6-3-7-11-22)39-30(38)34-26-18-31-19-32-27(26)23-13-15-24(16-14-23)28(35)33-25(29(36)37)17-12-21-8-4-2-5-9-21/h2-11,13-16,18-20,25H,12,17H2,1H3,(H,33,35)(H,34,38)(H,36,37).
What are the key properties of 4-phenyl-2-[[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]benzoyl]amino]butanoic acid?
4-phenyl-2-[[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]benzoyl]amino]butanoic acid has a molecular weight of 524.58 g/mol, XLogP of 5.27, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-[[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]benzoyl]amino]butanoic acid is sourced from PubChem (CID 90426789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).