2-[[4-[3-[1-[2-(3,4-dichlorophenyl)propanoylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoyl]amino]acetic acid

C27H32Cl2N4O5 — CID 91000457

IUPAC2-[[4-[3-[1-[2-(3,4-dichlorophenyl)propanoylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoyl]amino]acetic acid
SMILESCC(C(=O)NC(CN1CCCC1)c1cccc(NC(=O)CCC(=O)NCC(=O)O)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H32Cl2N4O5/c1-17(18-7-8-21(28)22(29)14-18)27(38)32-23(16-33-11-2-3-12-33)19-5-4-6-20(13-19)31-25(35)10-9-24(34)30-15-26(36)37/h4-8,13-14,17,23H,2-3,9-12,15-16H2,1H3,(H,30,34)(H,31,35)(H,32,38)(H,36,37)
InChIKeyZBSIASSAUQWJLB-UHFFFAOYSA-N
MW563.48 g/mol
LogP3.97
Rot. Bonds12

About 2-[[4-[3-[1-[2-(3,4-dichlorophenyl)propanoylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoyl]amino]acetic acid

2-[[4-[3-[1-[2-(3,4-dichlorophenyl)propanoylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoyl]amino]acetic acid (PubChem CID 91000457) has the molecular formula C27H32Cl2N4O5 and a molecular weight of 563.48 g/mol. Its IUPAC name is 2-[[4-[3-[1-[2-(3,4-dichlorophenyl)propanoylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[3-[1-[2-(3,4-dichlorophenyl)propanoylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoyl]amino]acetic acid
PubChem CID91000457
Molecular FormulaC27H32Cl2N4O5
Molecular Weight563.48 g/mol
Exact Mass562.17
IUPAC Name2-[[4-[3-[1-[2-(3,4-dichlorophenyl)propanoylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoyl]amino]acetic acid
SMILESCC(C(=O)NC(CN1CCCC1)c1cccc(NC(=O)CCC(=O)NCC(=O)O)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H32Cl2N4O5/c1-17(18-7-8-21(28)22(29)14-18)27(38)32-23(16-33-11-2-3-12-33)19-5-4-6-20(13-19)31-25(35)10-9-24(34)30-15-26(36)37/h4-8,13-14,17,23H,2-3,9-12,15-16H2,1H3,(H,30,34)(H,31,35)(H,32,38)(H,36,37)
InChIKeyZBSIASSAUQWJLB-UHFFFAOYSA-N
XLogP3.97
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.48
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-[3-[(1S)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoyl]amino]acetic acid
CID 10232392
3-[2-(3,4-dichlorophenyl)propanoylamino]butanoic acid
CID 119221515
molecular hydrogen;3-piperidin-1-yl-N-(3-propan-2-ylphenyl)propanamide
CID 142203211
2-(2-aminophenyl)-N-[(1S)-1-(3-aminophenyl)-2-pyrrolidin-1-ylethyl]propanamide
CID 57221970
4-oxo-4-(3-propan-2-ylanilino)butanoic acid
CID 43396404
2,2-diphenyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
CID 57190770
(2R)-2-amino-N-[3-(3-piperidin-1-ylpropanoylamino)phenyl]propanamide
CID 119883310
2-(3,4-dichlorophenyl)-N-[1-(3,4-dimethoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide;hydrobromide
CID 67865145
3,4-dichloro-N-[2-oxo-2-(3-propan-2-ylanilino)ethyl]benzamide
CID 9293234
1-(3,4-dichlorophenyl)-3-(2-hydroxy-3-pyrrolidin-1-ylpropyl)urea
CID 110923508
4-[2-oxo-2-(propan-2-ylamino)ethyl]-N-(1-phenyl-2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide
CID 78892196
2-(2-nitrophenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]propanamide
CID 57020394

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[1-[2-(3,4-dichlorophenyl)propanoylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoyl]amino]acetic acid?
The IUPAC name of 2-[[4-[3-[1-[2-(3,4-dichlorophenyl)propanoylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoyl]amino]acetic acid (CID 91000457) is 2-[[4-[3-[1-[2-(3,4-dichlorophenyl)propanoylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[3-[1-[2-(3,4-dichlorophenyl)propanoylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[3-[1-[2-(3,4-dichlorophenyl)propanoylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoyl]amino]acetic acid is CC(C(=O)NC(CN1CCCC1)c1cccc(NC(=O)CCC(=O)NCC(=O)O)c1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[[4-[3-[1-[2-(3,4-dichlorophenyl)propanoylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoyl]amino]acetic acid?
The InChIKey is ZBSIASSAUQWJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32Cl2N4O5/c1-17(18-7-8-21(28)22(29)14-18)27(38)32-23(16-33-11-2-3-12-33)19-5-4-6-20(13-19)31-25(35)10-9-24(34)30-15-26(36)37/h4-8,13-14,17,23H,2-3,9-12,15-16H2,1H3,(H,30,34)(H,31,35)(H,32,38)(H,36,37).
What are the key properties of 2-[[4-[3-[1-[2-(3,4-dichlorophenyl)propanoylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoyl]amino]acetic acid?
2-[[4-[3-[1-[2-(3,4-dichlorophenyl)propanoylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoyl]amino]acetic acid has a molecular weight of 563.48 g/mol, XLogP of 3.97, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-[1-[2-(3,4-dichlorophenyl)propanoylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoyl]amino]acetic acid is sourced from PubChem (CID 91000457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).