5-[bis(2-phenylethyl)amino]-4-[(3,4-dichlorophenyl)sulfinylmethyl]-5-oxopentanoic acid

C28H29Cl2NO4S — CID 10674127

IUPAC5-[bis(2-phenylethyl)amino]-4-[(3,4-dichlorophenyl)sulfinylmethyl]-5-oxopentanoic acid
SMILESO=C(O)CCC(CS(=O)c1ccc(Cl)c(Cl)c1)C(=O)N(CCc1ccccc1)CCc1ccccc1
InChIInChI=1S/C28H29Cl2NO4S/c29-25-13-12-24(19-26(25)30)36(35)20-23(11-14-27(32)33)28(34)31(17-15-21-7-3-1-4-8-21)18-16-22-9-5-2-6-10-22/h1-10,12-13,19,23H,11,14-18,20H2,(H,32,33)
InChIKeyVPOFZAIZHFFHSD-UHFFFAOYSA-N
MW546.52 g/mol
LogP5.90
Rot. Bonds13

About 5-[bis(2-phenylethyl)amino]-4-[(3,4-dichlorophenyl)sulfinylmethyl]-5-oxopentanoic acid

5-[bis(2-phenylethyl)amino]-4-[(3,4-dichlorophenyl)sulfinylmethyl]-5-oxopentanoic acid (PubChem CID 10674127) has the molecular formula C28H29Cl2NO4S and a molecular weight of 546.52 g/mol. Its IUPAC name is 5-[bis(2-phenylethyl)amino]-4-[(3,4-dichlorophenyl)sulfinylmethyl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[bis(2-phenylethyl)amino]-4-[(3,4-dichlorophenyl)sulfinylmethyl]-5-oxopentanoic acid
PubChem CID10674127
Molecular FormulaC28H29Cl2NO4S
Molecular Weight546.52 g/mol
Exact Mass545.12
IUPAC Name5-[bis(2-phenylethyl)amino]-4-[(3,4-dichlorophenyl)sulfinylmethyl]-5-oxopentanoic acid
SMILESO=C(O)CCC(CS(=O)c1ccc(Cl)c(Cl)c1)C(=O)N(CCc1ccccc1)CCc1ccccc1
InChIInChI=1S/C28H29Cl2NO4S/c29-25-13-12-24(19-26(25)30)36(35)20-23(11-14-27(32)33)28(34)31(17-15-21-7-3-1-4-8-21)18-16-22-9-5-2-6-10-22/h1-10,12-13,19,23H,11,14-18,20H2,(H,32,33)
InChIKeyVPOFZAIZHFFHSD-UHFFFAOYSA-N
XLogP5.90
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.52
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-bromophenyl)sulfinylmethyl]-5-(dipentylamino)-5-oxopentanoic acid
CID 11799201
4-[bis(3-phenylpropyl)carbamoyl]-5-(3,4-dichloroanilino)-5-oxopentanoic acid
CID 10554791
1-(3,4-dichlorophenyl)-3-phenylpropan-1-one
CID 18351990
4-[(3,4-dichlorophenyl)sulfonylmethyl]-5-(diheptylamino)-5-oxopentanoic acid
CID 10578593
1-[(3,4-dichlorophenyl)methyl]-1-[2-(4-phenylphenyl)ethyl]urea;3-phenylmethoxypropanoic acid
CID 143272371
4-benzylsulfinyl-2-chloroaniline
CID 81202131
6-(3,4-dichlorophenyl)hexanoic acid
CID 43446941
5-[(3,4-dichlorophenyl)sulfanylmethyl]-6-(dipentylamino)-6-oxohexanoic acid
CID 10648259
3-[butanoyl(2-phenylethyl)amino]propanoic acid
CID 82323377
N-ethyl-2-methyl-N-(2-phenylethyl)butanamide
CID 78853488
3-[5-(2,4-dichlorophenyl)-1,3-oxazol-2-yl]-N-(2-hydroxyethyl)-N-(2-phenylethyl)propanamide
CID 86943481
4-[[benzyl(2-phenylethyl)carbamoyl]amino]butanoic acid
CID 122021626

Frequently Asked Questions

What is the IUPAC name of 5-[bis(2-phenylethyl)amino]-4-[(3,4-dichlorophenyl)sulfinylmethyl]-5-oxopentanoic acid?
The IUPAC name of 5-[bis(2-phenylethyl)amino]-4-[(3,4-dichlorophenyl)sulfinylmethyl]-5-oxopentanoic acid (CID 10674127) is 5-[bis(2-phenylethyl)amino]-4-[(3,4-dichlorophenyl)sulfinylmethyl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[bis(2-phenylethyl)amino]-4-[(3,4-dichlorophenyl)sulfinylmethyl]-5-oxopentanoic acid?
The canonical SMILES for 5-[bis(2-phenylethyl)amino]-4-[(3,4-dichlorophenyl)sulfinylmethyl]-5-oxopentanoic acid is O=C(O)CCC(CS(=O)c1ccc(Cl)c(Cl)c1)C(=O)N(CCc1ccccc1)CCc1ccccc1.
What is the InChIKey of 5-[bis(2-phenylethyl)amino]-4-[(3,4-dichlorophenyl)sulfinylmethyl]-5-oxopentanoic acid?
The InChIKey is VPOFZAIZHFFHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2NO4S/c29-25-13-12-24(19-26(25)30)36(35)20-23(11-14-27(32)33)28(34)31(17-15-21-7-3-1-4-8-21)18-16-22-9-5-2-6-10-22/h1-10,12-13,19,23H,11,14-18,20H2,(H,32,33).
What are the key properties of 5-[bis(2-phenylethyl)amino]-4-[(3,4-dichlorophenyl)sulfinylmethyl]-5-oxopentanoic acid?
5-[bis(2-phenylethyl)amino]-4-[(3,4-dichlorophenyl)sulfinylmethyl]-5-oxopentanoic acid has a molecular weight of 546.52 g/mol, XLogP of 5.90, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis(2-phenylethyl)amino]-4-[(3,4-dichlorophenyl)sulfinylmethyl]-5-oxopentanoic acid is sourced from PubChem (CID 10674127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).