2-[[2,6-dichloro-4-[[3-(furan-2-yl)butanoylamino]methyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid

C24H23Cl2N3O6S — CID 72627840

IUPAC2-[[2,6-dichloro-4-[[3-(furan-2-yl)butanoylamino]methyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid
SMILESCC(CC(=O)NCc1cc(Cl)c(C(=O)NC(CNC(=O)c2cccs2)C(=O)O)c(Cl)c1)c1ccco1
InChIInChI=1S/C24H23Cl2N3O6S/c1-13(18-4-2-6-35-18)8-20(30)27-11-14-9-15(25)21(16(26)10-14)23(32)29-17(24(33)34)12-28-22(31)19-5-3-7-36-19/h2-7,9-10,13,17H,8,11-12H2,1H3,(H,27,30)(H,28,31)(H,29,32)(H,33,34)
InChIKeyJENPRGYMFUIKHH-UHFFFAOYSA-N
MW552.44 g/mol
LogP4.07
Rot. Bonds11

About 2-[[2,6-dichloro-4-[[3-(furan-2-yl)butanoylamino]methyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid

2-[[2,6-dichloro-4-[[3-(furan-2-yl)butanoylamino]methyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid (PubChem CID 72627840) has the molecular formula C24H23Cl2N3O6S and a molecular weight of 552.44 g/mol. Its IUPAC name is 2-[[2,6-dichloro-4-[[3-(furan-2-yl)butanoylamino]methyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid.

Molecular Properties

Compound Name2-[[2,6-dichloro-4-[[3-(furan-2-yl)butanoylamino]methyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid
PubChem CID72627840
Molecular FormulaC24H23Cl2N3O6S
Molecular Weight552.44 g/mol
Exact Mass551.07
IUPAC Name2-[[2,6-dichloro-4-[[3-(furan-2-yl)butanoylamino]methyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid
SMILESCC(CC(=O)NCc1cc(Cl)c(C(=O)NC(CNC(=O)c2cccs2)C(=O)O)c(Cl)c1)c1ccco1
InChIInChI=1S/C24H23Cl2N3O6S/c1-13(18-4-2-6-35-18)8-20(30)27-11-14-9-15(25)21(16(26)10-14)23(32)29-17(24(33)34)12-28-22(31)19-5-3-7-36-19/h2-7,9-10,13,17H,8,11-12H2,1H3,(H,27,30)(H,28,31)(H,29,32)(H,33,34)
InChIKeyJENPRGYMFUIKHH-UHFFFAOYSA-N
XLogP4.07
TPSA137.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.44
LogP ≤ 54.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-4-amino-2-[[2-chloro-6-fluoro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-4-oxobutanoic acid;(2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid
CID 159861073
2-[[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid
CID 22661289
3-acetamido-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]propanoic acid
CID 20768916
(2S)-2-[[2,6-dichloro-4-[[3-(furan-2-yl)prop-2-enoylamino]methyl]benzoyl]amino]-3-(pyridine-2-carbonylamino)propanoic acid
CID 91271315
(2S)-3-[[2-[acetyl(propyl)amino]acetyl]amino]-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]propanoic acid
CID 142176577
4-methyl-2-[[2-(thiophene-2-carbonylamino)acetyl]amino]pentanoic acid
CID 5197370
3-(cyclopentanecarbonylamino)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]propanoic acid
CID 20610041
(2S)-3-(cyclopentanecarbonylamino)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]propanoic acid
CID 11642156
(2S)-4-methyl-2-[[4-[(thiophene-2-carbonylamino)methyl]benzoyl]amino]pentanoic acid
CID 119361616
(2S)-3-(cyclohexanecarbonylamino)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]propanoic acid
CID 11706494
[(1R)-1-(furan-2-yl)-2-[[(2R)-3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]amino]ethyl]-dimethylazanium
CID 2536417
[(1R)-1-(furan-2-yl)-2-[[(2S)-3-phenyl-2-(thiophene-2-carbonylamino)propanoyl]amino]ethyl]-dimethylazanium
CID 2536425

Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-dichloro-4-[[3-(furan-2-yl)butanoylamino]methyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid?
The IUPAC name of 2-[[2,6-dichloro-4-[[3-(furan-2-yl)butanoylamino]methyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid (CID 72627840) is 2-[[2,6-dichloro-4-[[3-(furan-2-yl)butanoylamino]methyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid.
What is the SMILES notation for 2-[[2,6-dichloro-4-[[3-(furan-2-yl)butanoylamino]methyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid?
The canonical SMILES for 2-[[2,6-dichloro-4-[[3-(furan-2-yl)butanoylamino]methyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid is CC(CC(=O)NCc1cc(Cl)c(C(=O)NC(CNC(=O)c2cccs2)C(=O)O)c(Cl)c1)c1ccco1.
What is the InChIKey of 2-[[2,6-dichloro-4-[[3-(furan-2-yl)butanoylamino]methyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid?
The InChIKey is JENPRGYMFUIKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2N3O6S/c1-13(18-4-2-6-35-18)8-20(30)27-11-14-9-15(25)21(16(26)10-14)23(32)29-17(24(33)34)12-28-22(31)19-5-3-7-36-19/h2-7,9-10,13,17H,8,11-12H2,1H3,(H,27,30)(H,28,31)(H,29,32)(H,33,34).
What are the key properties of 2-[[2,6-dichloro-4-[[3-(furan-2-yl)butanoylamino]methyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid?
2-[[2,6-dichloro-4-[[3-(furan-2-yl)butanoylamino]methyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid has a molecular weight of 552.44 g/mol, XLogP of 4.07, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-dichloro-4-[[3-(furan-2-yl)butanoylamino]methyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid is sourced from PubChem (CID 72627840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).