3-[[2-[4-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid

C31H28N2O6S — CID 21169935

IUPAC3-[[2-[4-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid
SMILESCOc1ccc(C(=O)Nc2ccc(SC(C(=O)Nc3cc(C(=O)O)ccc3C)c3ccccc3)cc2)cc1OC
InChIInChI=1S/C31H28N2O6S/c1-19-9-10-22(31(36)37)17-25(19)33-30(35)28(20-7-5-4-6-8-20)40-24-14-12-23(13-15-24)32-29(34)21-11-16-26(38-2)27(18-21)39-3/h4-18,28H,1-3H3,(H,32,34)(H,33,35)(H,36,37)
InChIKeyNNQVVBAAIQDAPR-UHFFFAOYSA-N
MW556.64 g/mol
LogP6.43
Rot. Bonds10

About 3-[[2-[4-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid

3-[[2-[4-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid (PubChem CID 21169935) has the molecular formula C31H28N2O6S and a molecular weight of 556.64 g/mol. Its IUPAC name is 3-[[2-[4-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[[2-[4-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid
PubChem CID21169935
Molecular FormulaC31H28N2O6S
Molecular Weight556.64 g/mol
Exact Mass556.17
IUPAC Name3-[[2-[4-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid
SMILESCOc1ccc(C(=O)Nc2ccc(SC(C(=O)Nc3cc(C(=O)O)ccc3C)c3ccccc3)cc2)cc1OC
InChIInChI=1S/C31H28N2O6S/c1-19-9-10-22(31(36)37)17-25(19)33-30(35)28(20-7-5-4-6-8-20)40-24-14-12-23(13-15-24)32-29(34)21-11-16-26(38-2)27(18-21)39-3/h4-18,28H,1-3H3,(H,32,34)(H,33,35)(H,36,37)
InChIKeyNNQVVBAAIQDAPR-UHFFFAOYSA-N
XLogP6.43
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.64
LogP ≤ 56.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 21169871
N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 21169629
3-[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid
CID 18902724
3,4-dimethoxy-N-[3-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18902914
3,4-dimethoxy-N-[3-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]benzamide
CID 18902904
3-[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylbutanoylamino]-4-methylbenzoic acid
CID 18902868
N-[3-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902911
N-[3-[2-(2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902918
3-[[2-[3-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid
CID 18904380
N-[4-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
CID 21169111
N-[3-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902925
3-chloro-N-[4-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 21168508

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid?
The IUPAC name of 3-[[2-[4-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid (CID 21169935) is 3-[[2-[4-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[[2-[4-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid?
The canonical SMILES for 3-[[2-[4-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid is COc1ccc(C(=O)Nc2ccc(SC(C(=O)Nc3cc(C(=O)O)ccc3C)c3ccccc3)cc2)cc1OC.
What is the InChIKey of 3-[[2-[4-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid?
The InChIKey is NNQVVBAAIQDAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O6S/c1-19-9-10-22(31(36)37)17-25(19)33-30(35)28(20-7-5-4-6-8-20)40-24-14-12-23(13-15-24)32-29(34)21-11-16-26(38-2)27(18-21)39-3/h4-18,28H,1-3H3,(H,32,34)(H,33,35)(H,36,37).
What are the key properties of 3-[[2-[4-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid?
3-[[2-[4-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid has a molecular weight of 556.64 g/mol, XLogP of 6.43, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid is sourced from PubChem (CID 21169935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).