3-[[1-[3-[(3,4-dichlorophenyl)methylcarbamoylamino]phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid

C27H25Cl2N5O5 — CID 22591821

IUPAC3-[[1-[3-[(3,4-dichlorophenyl)methylcarbamoylamino]phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
SMILESO=C(O)CC(NC(=O)C1CC(=O)N(c2cccc(NC(=O)NCc3ccc(Cl)c(Cl)c3)c2)C1)c1cccnc1
InChIInChI=1S/C27H25Cl2N5O5/c28-21-7-6-16(9-22(21)29)13-31-27(39)32-19-4-1-5-20(11-19)34-15-18(10-24(34)35)26(38)33-23(12-25(36)37)17-3-2-8-30-14-17/h1-9,11,14,18,23H,10,12-13,15H2,(H,33,38)(H,36,37)(H2,31,32,39)
InChIKeyMMOZRSPRVPXGIM-UHFFFAOYSA-N
MW570.43 g/mol
LogP4.40
Rot. Bonds9

About 3-[[1-[3-[(3,4-dichlorophenyl)methylcarbamoylamino]phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid

3-[[1-[3-[(3,4-dichlorophenyl)methylcarbamoylamino]phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid (PubChem CID 22591821) has the molecular formula C27H25Cl2N5O5 and a molecular weight of 570.43 g/mol. Its IUPAC name is 3-[[1-[3-[(3,4-dichlorophenyl)methylcarbamoylamino]phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid.

Molecular Properties

Compound Name3-[[1-[3-[(3,4-dichlorophenyl)methylcarbamoylamino]phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
PubChem CID22591821
Molecular FormulaC27H25Cl2N5O5
Molecular Weight570.43 g/mol
Exact Mass569.12
IUPAC Name3-[[1-[3-[(3,4-dichlorophenyl)methylcarbamoylamino]phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
SMILESO=C(O)CC(NC(=O)C1CC(=O)N(c2cccc(NC(=O)NCc3ccc(Cl)c(Cl)c3)c2)C1)c1cccnc1
InChIInChI=1S/C27H25Cl2N5O5/c28-21-7-6-16(9-22(21)29)13-31-27(39)32-19-4-1-5-20(11-19)34-15-18(10-24(34)35)26(38)33-23(12-25(36)37)17-3-2-8-30-14-17/h1-9,11,14,18,23H,10,12-13,15H2,(H,33,38)(H,36,37)(H2,31,32,39)
InChIKeyMMOZRSPRVPXGIM-UHFFFAOYSA-N
XLogP4.40
TPSA140.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.43
LogP ≤ 54.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

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-[[5-oxo-1-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoylamino]phenyl]pyrrolidine-3-carbonyl]amino]-3-phenylpropanoic acid
CID 22591856
3-[[1-[3-(benzylcarbamoylamino)-4-fluorophenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
CID 22591835
3-[[1-[5-(benzylcarbamoylamino)-2-fluorophenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
CID 22591836
3-(3-fluorophenyl)-3-[[5-oxo-1-[3-(thiophen-2-ylmethylcarbamoylamino)phenyl]pyrrolidine-3-carbonyl]amino]propanoic acid
CID 22591850
3-(3,5-dichloro-2-hydroxyphenyl)-3-[[5-oxo-1-[3-(thiophen-2-ylmethylcarbamoylamino)phenyl]pyrrolidine-3-carbonyl]amino]propanoic acid
CID 10167402
(3R)-1-(3-acetamidophenyl)-N-benzyl-5-oxopyrrolidine-3-carboxamide
CID 92727126
(3R)-1-(3-acetamidophenyl)-N-[(3-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 92727160
(3R)-1-(3-acetamidophenyl)-N-[(3-bromophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 92727158
(3S)-5-oxo-N-[(2R)-1-oxo-3-phenyl-1-(pyridin-3-ylamino)propan-2-yl]-1-phenylpyrrolidine-3-carboxamide
CID 39351792
5-oxo-N-[1-oxo-3-phenyl-1-(pyridin-3-ylamino)propan-2-yl]-1-phenylpyrrolidine-3-carboxamide
CID 74827580

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[3-[(3,4-dichlorophenyl)methylcarbamoylamino]phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid?
The IUPAC name of 3-[[1-[3-[(3,4-dichlorophenyl)methylcarbamoylamino]phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid (CID 22591821) is 3-[[1-[3-[(3,4-dichlorophenyl)methylcarbamoylamino]phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid.
What is the SMILES notation for 3-[[1-[3-[(3,4-dichlorophenyl)methylcarbamoylamino]phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid?
The canonical SMILES for 3-[[1-[3-[(3,4-dichlorophenyl)methylcarbamoylamino]phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid is O=C(O)CC(NC(=O)C1CC(=O)N(c2cccc(NC(=O)NCc3ccc(Cl)c(Cl)c3)c2)C1)c1cccnc1.
What is the InChIKey of 3-[[1-[3-[(3,4-dichlorophenyl)methylcarbamoylamino]phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid?
The InChIKey is MMOZRSPRVPXGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2N5O5/c28-21-7-6-16(9-22(21)29)13-31-27(39)32-19-4-1-5-20(11-19)34-15-18(10-24(34)35)26(38)33-23(12-25(36)37)17-3-2-8-30-14-17/h1-9,11,14,18,23H,10,12-13,15H2,(H,33,38)(H,36,37)(H2,31,32,39).
What are the key properties of 3-[[1-[3-[(3,4-dichlorophenyl)methylcarbamoylamino]phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid?
3-[[1-[3-[(3,4-dichlorophenyl)methylcarbamoylamino]phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid has a molecular weight of 570.43 g/mol, XLogP of 4.40, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[3-[(3,4-dichlorophenyl)methylcarbamoylamino]phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 22591821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).