3-[2-[[3-[(N'-benzylcarbamimidoyl)amino]benzoyl]amino]phenyl]sulfanyl-3-pyridin-3-ylpropanoic acid

C29H27N5O3S — CID 10279857

IUPAC3-[2-[[3-[(N'-benzylcarbamimidoyl)amino]benzoyl]amino]phenyl]sulfanyl-3-pyridin-3-ylpropanoic acid
SMILESN/C(=N\Cc1ccccc1)Nc1cccc(C(=O)Nc2ccccc2SC(CC(=O)O)c2cccnc2)c1
InChIInChI=1S/C29H27N5O3S/c30-29(32-18-20-8-2-1-3-9-20)33-23-12-6-10-21(16-23)28(37)34-24-13-4-5-14-25(24)38-26(17-27(35)36)22-11-7-15-31-19-22/h1-16,19,26H,17-18H2,(H,34,37)(H,35,36)(H3,30,32,33)
InChIKeyOUCCXLQGDLQWAM-UHFFFAOYSA-N
MW525.63 g/mol
LogP5.57
Rot. Bonds10

About 3-[2-[[3-[(N'-benzylcarbamimidoyl)amino]benzoyl]amino]phenyl]sulfanyl-3-pyridin-3-ylpropanoic acid

3-[2-[[3-[(N'-benzylcarbamimidoyl)amino]benzoyl]amino]phenyl]sulfanyl-3-pyridin-3-ylpropanoic acid (PubChem CID 10279857) has the molecular formula C29H27N5O3S and a molecular weight of 525.63 g/mol. Its IUPAC name is 3-[2-[[3-[(N'-benzylcarbamimidoyl)amino]benzoyl]amino]phenyl]sulfanyl-3-pyridin-3-ylpropanoic acid.

Molecular Properties

Compound Name3-[2-[[3-[(N'-benzylcarbamimidoyl)amino]benzoyl]amino]phenyl]sulfanyl-3-pyridin-3-ylpropanoic acid
PubChem CID10279857
Molecular FormulaC29H27N5O3S
Molecular Weight525.63 g/mol
Exact Mass525.18
IUPAC Name3-[2-[[3-[(N'-benzylcarbamimidoyl)amino]benzoyl]amino]phenyl]sulfanyl-3-pyridin-3-ylpropanoic acid
SMILESN/C(=N\Cc1ccccc1)Nc1cccc(C(=O)Nc2ccccc2SC(CC(=O)O)c2cccnc2)c1
InChIInChI=1S/C29H27N5O3S/c30-29(32-18-20-8-2-1-3-9-20)33-23-12-6-10-21(16-23)28(37)34-24-13-4-5-14-25(24)38-26(17-27(35)36)22-11-7-15-31-19-22/h1-16,19,26H,17-18H2,(H,34,37)(H,35,36)(H3,30,32,33)
InChIKeyOUCCXLQGDLQWAM-UHFFFAOYSA-N
XLogP5.57
TPSA129.70 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.63
LogP ≤ 55.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[2-[[3-[(N'-benzylcarbamimidoyl)amino]benzoyl]amino]phenyl]sulfinyl-3-pyridin-3-ylpropanoic acid
CID 69022533
3-[2-[[3-(1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfanyl-3-pyridin-3-ylpropanoic acid
CID 10298192
3-[2-[[3-(carbamoylamino)benzoyl]amino]phenyl]sulfanyl-3-phenylpropanoic acid
CID 10181425
3-[2-[[4-(benzylcarbamoylamino)benzoyl]amino]phenyl]sulfanyl-3-pyridin-3-ylpropanoic acid
CID 10165219
ethyl 3-[[2-[[3-[(N'-benzylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]-3-pyridin-3-ylpropanoate
CID 20745446
3-[3-[[3-(1H-imidazol-2-ylamino)benzoyl]amino]phenyl]sulfanyl-3-pyridin-3-ylpropanoic acid
CID 10182975
1-(3-phenoxyphenyl)-2-(pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111597443
3-pyridin-3-yl-3-[2-[[3-(pyridin-2-ylamino)benzoyl]amino]phenoxy]propanoic acid
CID 22268447
1-phenyl-2-(pyridin-4-ylmethyl)guanidine
CID 62364718
3-pyridin-3-yl-3-[2-[[3-(pyridin-2-ylamino)benzoyl]amino]phenyl]sulfinylpropanoic acid
CID 22268668
1-phenyl-2-(pyridin-4-ylmethyl)guanidine;hydroiodide
CID 110912451
2-benzyl-1-phenylguanidine
CID 12910062

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-[(N'-benzylcarbamimidoyl)amino]benzoyl]amino]phenyl]sulfanyl-3-pyridin-3-ylpropanoic acid?
The IUPAC name of 3-[2-[[3-[(N'-benzylcarbamimidoyl)amino]benzoyl]amino]phenyl]sulfanyl-3-pyridin-3-ylpropanoic acid (CID 10279857) is 3-[2-[[3-[(N'-benzylcarbamimidoyl)amino]benzoyl]amino]phenyl]sulfanyl-3-pyridin-3-ylpropanoic acid.
What is the SMILES notation for 3-[2-[[3-[(N'-benzylcarbamimidoyl)amino]benzoyl]amino]phenyl]sulfanyl-3-pyridin-3-ylpropanoic acid?
The canonical SMILES for 3-[2-[[3-[(N'-benzylcarbamimidoyl)amino]benzoyl]amino]phenyl]sulfanyl-3-pyridin-3-ylpropanoic acid is N/C(=N\Cc1ccccc1)Nc1cccc(C(=O)Nc2ccccc2SC(CC(=O)O)c2cccnc2)c1.
What is the InChIKey of 3-[2-[[3-[(N'-benzylcarbamimidoyl)amino]benzoyl]amino]phenyl]sulfanyl-3-pyridin-3-ylpropanoic acid?
The InChIKey is OUCCXLQGDLQWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O3S/c30-29(32-18-20-8-2-1-3-9-20)33-23-12-6-10-21(16-23)28(37)34-24-13-4-5-14-25(24)38-26(17-27(35)36)22-11-7-15-31-19-22/h1-16,19,26H,17-18H2,(H,34,37)(H,35,36)(H3,30,32,33).
What are the key properties of 3-[2-[[3-[(N'-benzylcarbamimidoyl)amino]benzoyl]amino]phenyl]sulfanyl-3-pyridin-3-ylpropanoic acid?
3-[2-[[3-[(N'-benzylcarbamimidoyl)amino]benzoyl]amino]phenyl]sulfanyl-3-pyridin-3-ylpropanoic acid has a molecular weight of 525.63 g/mol, XLogP of 5.57, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3-[(N'-benzylcarbamimidoyl)amino]benzoyl]amino]phenyl]sulfanyl-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 10279857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).