3-[3-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid

C26H28N4O5 — CID 18313814

IUPAC3-[3-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCCC2c2cc(CCC(=O)O)on2)cc1
InChIInChI=1S/C26H28N4O5/c1-17-5-2-3-6-21(17)28-26(34)27-19-10-8-18(9-11-19)15-24(31)30-14-4-7-23(30)22-16-20(35-29-22)12-13-25(32)33/h2-3,5-6,8-11,16,23H,4,7,12-15H2,1H3,(H,32,33)(H2,27,28,34)
InChIKeySMMKUWNIMVNLHW-UHFFFAOYSA-N
MW476.53 g/mol
LogP4.55
Rot. Bonds8

About 3-[3-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid

3-[3-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid (PubChem CID 18313814) has the molecular formula C26H28N4O5 and a molecular weight of 476.53 g/mol. Its IUPAC name is 3-[3-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid
PubChem CID18313814
Molecular FormulaC26H28N4O5
Molecular Weight476.53 g/mol
Exact Mass476.21
IUPAC Name3-[3-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCCC2c2cc(CCC(=O)O)on2)cc1
InChIInChI=1S/C26H28N4O5/c1-17-5-2-3-6-21(17)28-26(34)27-19-10-8-18(9-11-19)15-24(31)30-14-4-7-23(30)22-16-20(35-29-22)12-13-25(32)33/h2-3,5-6,8-11,16,23H,4,7,12-15H2,1H3,(H,32,33)(H2,27,28,34)
InChIKeySMMKUWNIMVNLHW-UHFFFAOYSA-N
XLogP4.55
TPSA124.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[1-[2-(4-phenylmethoxyphenyl)acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid
CID 70105442
ethyl 2-[4-[[(2R)-2-(5-propyl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]amino]phenyl]acetate
CID 92732729
4-[(E)-2-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]ethenyl]benzoic acid
CID 23511879
3-phenyl-1-[2-(5-propyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]propan-1-one
CID 22586744
3-[2-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-3,6-dihydro-2H-pyridin-2-yl]-1,3-thiazol-4-yl]propanoic acid
CID 54424968
ethyl 2-acetamido-3-[3-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-4-yl]propanoate
CID 91036946
3-[3-[1-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid
CID 139959991
(2S)-N-(2,3-dimethylphenyl)-2-(5-propyl-1,2-oxazol-3-yl)pyrrolidine-1-carboxamide
CID 95079611
2-[[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 20794072
2-(3-chlorophenyl)-1-[(2S)-2-(5-propyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]ethanone
CID 92731870
3-[4-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopiperidin-1-yl]phenyl]propanoic acid
CID 10479888
methyl 3-[[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]butanoate
CID 18339710

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid?
The IUPAC name of 3-[3-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid (CID 18313814) is 3-[3-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[3-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid?
The canonical SMILES for 3-[3-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid is Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N2CCCC2c2cc(CCC(=O)O)on2)cc1.
What is the InChIKey of 3-[3-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid?
The InChIKey is SMMKUWNIMVNLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O5/c1-17-5-2-3-6-21(17)28-26(34)27-19-10-8-18(9-11-19)15-24(31)30-14-4-7-23(30)22-16-20(35-29-22)12-13-25(32)33/h2-3,5-6,8-11,16,23H,4,7,12-15H2,1H3,(H,32,33)(H2,27,28,34).
What are the key properties of 3-[3-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid?
3-[3-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid has a molecular weight of 476.53 g/mol, XLogP of 4.55, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid is sourced from PubChem (CID 18313814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).