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

C26H26N2O6S — CID 18902724

IUPAC3-[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid
SMILESCOc1ccc(C(=O)Nc2cccc(SC(C)C(=O)Nc3cc(C(=O)O)ccc3C)c2)cc1OC
InChIInChI=1S/C26H26N2O6S/c1-15-8-9-18(26(31)32)12-21(15)28-24(29)16(2)35-20-7-5-6-19(14-20)27-25(30)17-10-11-22(33-3)23(13-17)34-4/h5-14,16H,1-4H3,(H,27,30)(H,28,29)(H,31,32)
InChIKeyRVKRHXUNHXMFLJ-UHFFFAOYSA-N
MW494.57 g/mol
LogP5.08
Rot. Bonds9

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

3-[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid (PubChem CID 18902724) has the molecular formula C26H26N2O6S and a molecular weight of 494.57 g/mol. Its IUPAC name is 3-[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid
PubChem CID18902724
Molecular FormulaC26H26N2O6S
Molecular Weight494.57 g/mol
Exact Mass494.15
IUPAC Name3-[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid
SMILESCOc1ccc(C(=O)Nc2cccc(SC(C)C(=O)Nc3cc(C(=O)O)ccc3C)c2)cc1OC
InChIInChI=1S/C26H26N2O6S/c1-15-8-9-18(26(31)32)12-21(15)28-24(29)16(2)35-20-7-5-6-19(14-20)27-25(30)17-10-11-22(33-3)23(13-17)34-4/h5-14,16H,1-4H3,(H,27,30)(H,28,29)(H,31,32)
InChIKeyRVKRHXUNHXMFLJ-UHFFFAOYSA-N
XLogP5.08
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.57
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylbutanoylamino]-4-methylbenzoic acid
CID 18902868
4-methyl-3-[2-[3-[(4-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 18907044
N-[3-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902697
3-[2-[3-[(3-chlorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid
CID 18904740
N-[3-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902664
N-[3-[1-(3,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902675
3-[2-[3-[(2-fluorobenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid
CID 18903876
N-[3-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-methoxybenzamide
CID 18903542
3,4-dimethoxy-N-[3-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]benzamide
CID 18912708
3-[[2-[4-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid
CID 21169935
N-[3-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-methoxybenzamide
CID 18903534
N-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 23095968

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid?
The IUPAC name of 3-[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid (CID 18902724) is 3-[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid?
The canonical SMILES for 3-[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid is COc1ccc(C(=O)Nc2cccc(SC(C)C(=O)Nc3cc(C(=O)O)ccc3C)c2)cc1OC.
What is the InChIKey of 3-[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid?
The InChIKey is RVKRHXUNHXMFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O6S/c1-15-8-9-18(26(31)32)12-21(15)28-24(29)16(2)35-20-7-5-6-19(14-20)27-25(30)17-10-11-22(33-3)23(13-17)34-4/h5-14,16H,1-4H3,(H,27,30)(H,28,29)(H,31,32).
What are the key properties of 3-[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid?
3-[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid has a molecular weight of 494.57 g/mol, XLogP of 5.08, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanylpropanoylamino]-4-methylbenzoic acid is sourced from PubChem (CID 18902724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).