3-[2-[[4-(benzylcarbamoylamino)benzoyl]amino]phenyl]sulfanyl-3-pyridin-3-ylpropanoic acid

C29H26N4O4S — CID 10165219

IUPAC3-[2-[[4-(benzylcarbamoylamino)benzoyl]amino]phenyl]sulfanyl-3-pyridin-3-ylpropanoic acid
SMILESO=C(O)CC(Sc1ccccc1NC(=O)c1ccc(NC(=O)NCc2ccccc2)cc1)c1cccnc1
InChIInChI=1S/C29H26N4O4S/c34-27(35)17-26(22-9-6-16-30-19-22)38-25-11-5-4-10-24(25)33-28(36)21-12-14-23(15-13-21)32-29(37)31-18-20-7-2-1-3-8-20/h1-16,19,26H,17-18H2,(H,33,36)(H,34,35)(H2,31,32,37)
InChIKeyWARARQDFXDTZTD-UHFFFAOYSA-N
MW526.62 g/mol
LogP5.96
Rot. Bonds10

About 3-[2-[[4-(benzylcarbamoylamino)benzoyl]amino]phenyl]sulfanyl-3-pyridin-3-ylpropanoic acid

3-[2-[[4-(benzylcarbamoylamino)benzoyl]amino]phenyl]sulfanyl-3-pyridin-3-ylpropanoic acid (PubChem CID 10165219) has the molecular formula C29H26N4O4S and a molecular weight of 526.62 g/mol. Its IUPAC name is 3-[2-[[4-(benzylcarbamoylamino)benzoyl]amino]phenyl]sulfanyl-3-pyridin-3-ylpropanoic acid.

Molecular Properties

Compound Name3-[2-[[4-(benzylcarbamoylamino)benzoyl]amino]phenyl]sulfanyl-3-pyridin-3-ylpropanoic acid
PubChem CID10165219
Molecular FormulaC29H26N4O4S
Molecular Weight526.62 g/mol
Exact Mass526.17
IUPAC Name3-[2-[[4-(benzylcarbamoylamino)benzoyl]amino]phenyl]sulfanyl-3-pyridin-3-ylpropanoic acid
SMILESO=C(O)CC(Sc1ccccc1NC(=O)c1ccc(NC(=O)NCc2ccccc2)cc1)c1cccnc1
InChIInChI=1S/C29H26N4O4S/c34-27(35)17-26(22-9-6-16-30-19-22)38-25-11-5-4-10-24(25)33-28(36)21-12-14-23(15-13-21)32-29(37)31-18-20-7-2-1-3-8-20/h1-16,19,26H,17-18H2,(H,33,36)(H,34,35)(H2,31,32,37)
InChIKeyWARARQDFXDTZTD-UHFFFAOYSA-N
XLogP5.96
TPSA120.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.62
LogP ≤ 55.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-[[4-(benzylcarbamoylamino)benzoyl]amino]phenoxy]-3-pyridin-3-ylpropanoic acid
CID 22268569
3-[2-[[3-(1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfanyl-3-pyridin-3-ylpropanoic acid
CID 10298192
N-phenyl-4-(pyridin-4-ylmethylcarbamoylamino)benzamide
CID 135223119
3-[4-[[4-(benzylcarbamoylamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid
CID 22268677
3-phenyl-3-[2-[[4-(1,2,3,4-tetrahydropyridin-6-ylamino)benzoyl]amino]phenyl]sulfanylpropanoic acid
CID 137350763
azane;1-phenyl-3-(pyridin-3-ylmethyl)urea
CID 175504411
N-(2-phenylethyl)-4-(pyridin-4-ylmethylcarbamoylamino)benzamide
CID 135231352
1-(4-acetylphenyl)-3-(pyridin-3-ylmethyl)urea
CID 17280574
1-(4-iodophenyl)-3-(pyridin-3-ylmethyl)urea
CID 47125675
3-[2-[[3-(carbamoylamino)benzoyl]amino]phenyl]sulfanyl-3-phenylpropanoic acid
CID 10181425
2-[2-(pyridin-3-ylmethylcarbamoylamino)phenyl]acetic acid
CID 62534222
1-(2-hydroxy-2-pyridin-3-ylethyl)-3-phenylurea
CID 23996231

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-(benzylcarbamoylamino)benzoyl]amino]phenyl]sulfanyl-3-pyridin-3-ylpropanoic acid?
The IUPAC name of 3-[2-[[4-(benzylcarbamoylamino)benzoyl]amino]phenyl]sulfanyl-3-pyridin-3-ylpropanoic acid (CID 10165219) is 3-[2-[[4-(benzylcarbamoylamino)benzoyl]amino]phenyl]sulfanyl-3-pyridin-3-ylpropanoic acid.
What is the SMILES notation for 3-[2-[[4-(benzylcarbamoylamino)benzoyl]amino]phenyl]sulfanyl-3-pyridin-3-ylpropanoic acid?
The canonical SMILES for 3-[2-[[4-(benzylcarbamoylamino)benzoyl]amino]phenyl]sulfanyl-3-pyridin-3-ylpropanoic acid is O=C(O)CC(Sc1ccccc1NC(=O)c1ccc(NC(=O)NCc2ccccc2)cc1)c1cccnc1.
What is the InChIKey of 3-[2-[[4-(benzylcarbamoylamino)benzoyl]amino]phenyl]sulfanyl-3-pyridin-3-ylpropanoic acid?
The InChIKey is WARARQDFXDTZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O4S/c34-27(35)17-26(22-9-6-16-30-19-22)38-25-11-5-4-10-24(25)33-28(36)21-12-14-23(15-13-21)32-29(37)31-18-20-7-2-1-3-8-20/h1-16,19,26H,17-18H2,(H,33,36)(H,34,35)(H2,31,32,37).
What are the key properties of 3-[2-[[4-(benzylcarbamoylamino)benzoyl]amino]phenyl]sulfanyl-3-pyridin-3-ylpropanoic acid?
3-[2-[[4-(benzylcarbamoylamino)benzoyl]amino]phenyl]sulfanyl-3-pyridin-3-ylpropanoic acid has a molecular weight of 526.62 g/mol, XLogP of 5.96, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-(benzylcarbamoylamino)benzoyl]amino]phenyl]sulfanyl-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 10165219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).