3-(3,4-dichlorophenyl)-3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethylsulfanyl]-3-methoxyphenyl]methyl-(2-methylpropyl)amino]propanoic acid

C27H32Cl2N2O5S — CID 123801725

About 3-(3,4-dichlorophenyl)-3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethylsulfanyl]-3-methoxyphenyl]methyl-(2-methylpropyl)amino]propanoic acid

3-(3,4-dichlorophenyl)-3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethylsulfanyl]-3-methoxyphenyl]methyl-(2-methylpropyl)amino]propanoic acid (PubChem CID 123801725) has the molecular formula C27H32Cl2N2O5S and a molecular weight of 567.54 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethylsulfanyl]-3-methoxyphenyl]methyl-(2-methylpropyl)amino]propanoic acid.

Molecular Properties

• Compound Name: 3-(3,4-dichlorophenyl)-3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethylsulfanyl]-3-methoxyphenyl]methyl-(2-methylpropyl)amino]propanoic acid
• PubChem CID: 123801725
• Molecular Formula: C27H32Cl2N2O5S
• Molecular Weight: 567.54 g/mol
• Exact Mass: 566.14
• IUPAC Name: 3-(3,4-dichlorophenyl)-3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethylsulfanyl]-3-methoxyphenyl]methyl-(2-methylpropyl)amino]propanoic acid
• SMILES: COc1cc(CN(CC(C)C)C(CC(=O)O)c2ccc(Cl)c(Cl)c2)ccc1SCCn1c(O)ccc1O
• InChI: InChI=1S/C27H32Cl2N2O5S/c1-17(2)15-30(22(14-27(34)35)19-5-6-20(28)21(29)13-19)16-18-4-7-24(23(12-18)36-3)37-11-10-31-25(32)8-9-26(31)33/h4-9,12-13,17,22,32-33H,10-11,14-16H2,1-3H3,(H,34,35)
• InChIKey: XGFLSAMUHVJUOH-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 95.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.54
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethylsulfanyl]-3-methoxyphenyl]methyl-(2-methylpropyl)amino]propanoic acid?

The IUPAC name of 3-(3,4-dichlorophenyl)-3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethylsulfanyl]-3-methoxyphenyl]methyl-(2-methylpropyl)amino]propanoic acid (CID 123801725) is 3-(3,4-dichlorophenyl)-3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethylsulfanyl]-3-methoxyphenyl]methyl-(2-methylpropyl)amino]propanoic acid.

What is the SMILES notation for 3-(3,4-dichlorophenyl)-3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethylsulfanyl]-3-methoxyphenyl]methyl-(2-methylpropyl)amino]propanoic acid?

The canonical SMILES for 3-(3,4-dichlorophenyl)-3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethylsulfanyl]-3-methoxyphenyl]methyl-(2-methylpropyl)amino]propanoic acid is COc1cc(CN(CC(C)C)C(CC(=O)O)c2ccc(Cl)c(Cl)c2)ccc1SCCn1c(O)ccc1O.

What is the InChIKey of 3-(3,4-dichlorophenyl)-3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethylsulfanyl]-3-methoxyphenyl]methyl-(2-methylpropyl)amino]propanoic acid?

The InChIKey is XGFLSAMUHVJUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32Cl2N2O5S/c1-17(2)15-30(22(14-27(34)35)19-5-6-20(28)21(29)13-19)16-18-4-7-24(23(12-18)36-3)37-11-10-31-25(32)8-9-26(31)33/h4-9,12-13,17,22,32-33H,10-11,14-16H2,1-3H3,(H,34,35).

What are the key properties of 3-(3,4-dichlorophenyl)-3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethylsulfanyl]-3-methoxyphenyl]methyl-(2-methylpropyl)amino]propanoic acid?

3-(3,4-dichlorophenyl)-3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethylsulfanyl]-3-methoxyphenyl]methyl-(2-methylpropyl)amino]propanoic acid has a molecular weight of 567.54 g/mol, XLogP of 6.68, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,4-dichlorophenyl)-3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethylsulfanyl]-3-methoxyphenyl]methyl-(2-methylpropyl)amino]propanoic acid is sourced from PubChem (CID 123801725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).