3-[[5-oxo-1-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]pyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid

C29H27F3N4O5 — CID 22591856

IUPAC3-[[5-oxo-1-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]pyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)CC(NC(=O)C1CC(=O)N(c2cccc(NC(=O)NCc3ccc(C(F)(F)F)cc3)c2)C1)c1ccccc1
InChIInChI=1S/C29H27F3N4O5/c30-29(31,32)21-11-9-18(10-12-21)16-33-28(41)34-22-7-4-8-23(14-22)36-17-20(13-25(36)37)27(40)35-24(15-26(38)39)19-5-2-1-3-6-19/h1-12,14,20,24H,13,15-17H2,(H,35,40)(H,38,39)(H2,33,34,41)
InChIKeyWQMOWXGUTDZMJK-UHFFFAOYSA-N
MW568.55 g/mol
LogP4.71
Rot. Bonds9

About 3-[[5-oxo-1-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]pyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid

3-[[5-oxo-1-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]pyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 22591856) has the molecular formula C29H27F3N4O5 and a molecular weight of 568.55 g/mol. Its IUPAC name is 3-[[5-oxo-1-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]pyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[[5-oxo-1-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]pyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID22591856
Molecular FormulaC29H27F3N4O5
Molecular Weight568.55 g/mol
Exact Mass568.19
IUPAC Name3-[[5-oxo-1-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]pyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)CC(NC(=O)C1CC(=O)N(c2cccc(NC(=O)NCc3ccc(C(F)(F)F)cc3)c2)C1)c1ccccc1
InChIInChI=1S/C29H27F3N4O5/c30-29(31,32)21-11-9-18(10-12-21)16-33-28(41)34-22-7-4-8-23(14-22)36-17-20(13-25(36)37)27(40)35-24(15-26(38)39)19-5-2-1-3-6-19/h1-12,14,20,24H,13,15-17H2,(H,35,40)(H,38,39)(H2,33,34,41)
InChIKeyWQMOWXGUTDZMJK-UHFFFAOYSA-N
XLogP4.71
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.55
LogP ≤ 54.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[1-[3-[(3,4-dichlorophenyl)methylcarbamoylamino]phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
CID 22591821
3-(3-fluorophenyl)-3-[[5-oxo-1-[3-(thiophen-2-ylmethylcarbamoylamino)phenyl]pyrrolidine-3-carbonyl]amino]propanoic acid
CID 22591850
3-[[1-[3-[(3-methylphenyl)methylcarbamoylamino]phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
CID 22591846
3-[[1-[3-[(4-fluorophenyl)methylcarbamothioylamino]phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
CID 22591797
3-[[1-[5-(benzylcarbamoylamino)-2-fluorophenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
CID 22591836
3-[[1-[3-(benzylcarbamoylamino)-4-fluorophenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
CID 22591835
(3R)-1-(3-acetamidophenyl)-N-benzyl-5-oxopyrrolidine-3-carboxamide
CID 92727126
3-[[1-[5-(benzylcarbamoylamino)-2-hydroxyphenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-(4-ethoxyphenyl)propanoic acid
CID 22591829
3-(3,5-dichloro-2-hydroxyphenyl)-3-[[5-oxo-1-[3-(thiophen-2-ylmethylcarbamoylamino)phenyl]pyrrolidine-3-carbonyl]amino]propanoic acid
CID 10167402
N-[3-[[[5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carbonyl]amino]methyl]phenyl]pyridine-4-carboxamide
CID 55904734
methyl (2S)-3-[[1-[3-(benzylcarbamoylamino)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate
CID 139974639
N-[(4-chlorophenyl)methyl]-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 113188634

Frequently Asked Questions

What is the IUPAC name of 3-[[5-oxo-1-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]pyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 3-[[5-oxo-1-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]pyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid (CID 22591856) is 3-[[5-oxo-1-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]pyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[[5-oxo-1-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]pyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[[5-oxo-1-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]pyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid is O=C(O)CC(NC(=O)C1CC(=O)N(c2cccc(NC(=O)NCc3ccc(C(F)(F)F)cc3)c2)C1)c1ccccc1.
What is the InChIKey of 3-[[5-oxo-1-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]pyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is WQMOWXGUTDZMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N4O5/c30-29(31,32)21-11-9-18(10-12-21)16-33-28(41)34-22-7-4-8-23(14-22)36-17-20(13-25(36)37)27(40)35-24(15-26(38)39)19-5-2-1-3-6-19/h1-12,14,20,24H,13,15-17H2,(H,35,40)(H,38,39)(H2,33,34,41).
What are the key properties of 3-[[5-oxo-1-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]pyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid?
3-[[5-oxo-1-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]pyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 568.55 g/mol, XLogP of 4.71, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-oxo-1-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]pyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 22591856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).