5-[4-[[3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidin-3-yl]-5-oxopentanoic acid

C26H27Cl2N3O7S — CID 20614703

IUPAC5-[4-[[3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidin-3-yl]-5-oxopentanoic acid
SMILESCOC(=O)C(Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1CSCN1C(=O)CCCC(=O)O
InChIInChI=1S/C26H27Cl2N3O7S/c1-38-26(37)19(30-24(35)20-13-39-14-31(20)21(32)6-3-7-22(33)34)12-15-8-10-16(11-9-15)29-25(36)23-17(27)4-2-5-18(23)28/h2,4-5,8-11,19-20H,3,6-7,12-14H2,1H3,(H,29,36)(H,30,35)(H,33,34)
InChIKeyUFWXDVVDWJJFBU-UHFFFAOYSA-N
MW596.49 g/mol
LogP3.60
Rot. Bonds11

About 5-[4-[[3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidin-3-yl]-5-oxopentanoic acid

5-[4-[[3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidin-3-yl]-5-oxopentanoic acid (PubChem CID 20614703) has the molecular formula C26H27Cl2N3O7S and a molecular weight of 596.49 g/mol. Its IUPAC name is 5-[4-[[3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidin-3-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[4-[[3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidin-3-yl]-5-oxopentanoic acid
PubChem CID20614703
Molecular FormulaC26H27Cl2N3O7S
Molecular Weight596.49 g/mol
Exact Mass595.09
IUPAC Name5-[4-[[3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidin-3-yl]-5-oxopentanoic acid
SMILESCOC(=O)C(Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1CSCN1C(=O)CCCC(=O)O
InChIInChI=1S/C26H27Cl2N3O7S/c1-38-26(37)19(30-24(35)20-13-39-14-31(20)21(32)6-3-7-22(33)34)12-15-8-10-16(11-9-15)29-25(36)23-17(27)4-2-5-18(23)28/h2,4-5,8-11,19-20H,3,6-7,12-14H2,1H3,(H,29,36)(H,30,35)(H,33,34)
InChIKeyUFWXDVVDWJJFBU-UHFFFAOYSA-N
XLogP3.60
TPSA142.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.49
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-[4-[[3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidin-3-yl]-5-oxopentanoic acid with MolForge

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Related Compounds

(4R)-4-[[(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylic acid
CID 91184155
methyl 2-[(3-acetyl-1,3-thiazolidine-4-carbonyl)amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate
CID 23440134
4-[(2S)-2-[[(4S)-3-acetyl-1,3-thiazolidine-4-carbonyl]amino]-3-methoxy-3-oxopropyl]benzoic acid
CID 70089773
trans-(1R,3S)-3-[[3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 57018654
(4S)-4-[[(1R)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylic acid
CID 91526183
(3R)-3-[[(1S)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-1-thia-4-azaspiro[4.4]nonane-4-carboxylic acid
CID 90696649
(2,4,6-trichlorophenyl) 4-[(2S)-2-[(3-acetyl-1,3-thiazolidine-4-carbonyl)amino]-3-methoxy-3-oxopropyl]benzoate
CID 70077789
CID 159815409
CID 159815409
methyl (2S)-2-amino-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;hydrochloride
CID 23383932
methyl (2S)-3-[4-(bromomethyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate
CID 59665346
(2R)-2-[[(4S)-3-acetyl-1,3-thiazolidine-4-carbonyl]amino]-3-phenylpropanoic acid
CID 129407526
methyl 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoate
CID 69377585

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidin-3-yl]-5-oxopentanoic acid?
The IUPAC name of 5-[4-[[3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidin-3-yl]-5-oxopentanoic acid (CID 20614703) is 5-[4-[[3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidin-3-yl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[4-[[3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidin-3-yl]-5-oxopentanoic acid?
The canonical SMILES for 5-[4-[[3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidin-3-yl]-5-oxopentanoic acid is COC(=O)C(Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1CSCN1C(=O)CCCC(=O)O.
What is the InChIKey of 5-[4-[[3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidin-3-yl]-5-oxopentanoic acid?
The InChIKey is UFWXDVVDWJJFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N3O7S/c1-38-26(37)19(30-24(35)20-13-39-14-31(20)21(32)6-3-7-22(33)34)12-15-8-10-16(11-9-15)29-25(36)23-17(27)4-2-5-18(23)28/h2,4-5,8-11,19-20H,3,6-7,12-14H2,1H3,(H,29,36)(H,30,35)(H,33,34).
What are the key properties of 5-[4-[[3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidin-3-yl]-5-oxopentanoic acid?
5-[4-[[3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidin-3-yl]-5-oxopentanoic acid has a molecular weight of 596.49 g/mol, XLogP of 3.60, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]-1,3-thiazolidin-3-yl]-5-oxopentanoic acid is sourced from PubChem (CID 20614703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).