2-(benzhydrylcarbamoylamino)-3-[3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]propanoic acid

C31H27N5O4S — CID 11512479

IUPAC2-(benzhydrylcarbamoylamino)-3-[3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]propanoic acid
SMILESO=C(NC(Cc1cccc(CSc2nnc(-c3ccncc3)o2)c1)C(=O)O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H27N5O4S/c37-29(38)26(33-30(39)34-27(23-10-3-1-4-11-23)24-12-5-2-6-13-24)19-21-8-7-9-22(18-21)20-41-31-36-35-28(40-31)25-14-16-32-17-15-25/h1-18,26-27H,19-20H2,(H,37,38)(H2,33,34,39)
InChIKeyKMIRHQKEAIIXEH-UHFFFAOYSA-N
MW565.66 g/mol
LogP5.51
Rot. Bonds11

About 2-(benzhydrylcarbamoylamino)-3-[3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]propanoic acid

2-(benzhydrylcarbamoylamino)-3-[3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]propanoic acid (PubChem CID 11512479) has the molecular formula C31H27N5O4S and a molecular weight of 565.66 g/mol. Its IUPAC name is 2-(benzhydrylcarbamoylamino)-3-[3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-(benzhydrylcarbamoylamino)-3-[3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]propanoic acid
PubChem CID11512479
Molecular FormulaC31H27N5O4S
Molecular Weight565.66 g/mol
Exact Mass565.18
IUPAC Name2-(benzhydrylcarbamoylamino)-3-[3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]propanoic acid
SMILESO=C(NC(Cc1cccc(CSc2nnc(-c3ccncc3)o2)c1)C(=O)O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H27N5O4S/c37-29(38)26(33-30(39)34-27(23-10-3-1-4-11-23)24-12-5-2-6-13-24)19-21-8-7-9-22(18-21)20-41-31-36-35-28(40-31)25-14-16-32-17-15-25/h1-18,26-27H,19-20H2,(H,37,38)(H2,33,34,39)
InChIKeyKMIRHQKEAIIXEH-UHFFFAOYSA-N
XLogP5.51
TPSA130.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.66
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(3-phenylphenyl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole
CID 71212253
3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate
CID 6957488
2-(benzhydrylcarbamoylamino)-3-(3-cyanophenyl)propanoic acid
CID 57247181
2-[[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-phenylpropanoic acid
CID 3889127
3-[[5-(3-acetamidophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid
CID 8708326
2-[(5-bromothiophen-3-yl)methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole
CID 78885285
N-(2-phenylphenyl)-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 78762625
2-benzylsulfanyl-5-(3-fluorophenyl)-1,3,4-oxadiazole
CID 53495022
2-[[4-(3-nitrophenyl)phenyl]methylsulfanyl]-5-pyridin-4-yl-1,3,4-oxadiazole
CID 71212308
3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoic acid
CID 92644550
S-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl) benzenecarbothioate
CID 11403334
3-phenyl-2-[(2-pyridin-4-ylacetyl)amino]propanoic acid
CID 16785065

Frequently Asked Questions

What is the IUPAC name of 2-(benzhydrylcarbamoylamino)-3-[3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]propanoic acid?
The IUPAC name of 2-(benzhydrylcarbamoylamino)-3-[3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]propanoic acid (CID 11512479) is 2-(benzhydrylcarbamoylamino)-3-[3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]propanoic acid.
What is the SMILES notation for 2-(benzhydrylcarbamoylamino)-3-[3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]propanoic acid?
The canonical SMILES for 2-(benzhydrylcarbamoylamino)-3-[3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]propanoic acid is O=C(NC(Cc1cccc(CSc2nnc(-c3ccncc3)o2)c1)C(=O)O)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(benzhydrylcarbamoylamino)-3-[3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]propanoic acid?
The InChIKey is KMIRHQKEAIIXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N5O4S/c37-29(38)26(33-30(39)34-27(23-10-3-1-4-11-23)24-12-5-2-6-13-24)19-21-8-7-9-22(18-21)20-41-31-36-35-28(40-31)25-14-16-32-17-15-25/h1-18,26-27H,19-20H2,(H,37,38)(H2,33,34,39).
What are the key properties of 2-(benzhydrylcarbamoylamino)-3-[3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]propanoic acid?
2-(benzhydrylcarbamoylamino)-3-[3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]propanoic acid has a molecular weight of 565.66 g/mol, XLogP of 5.51, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzhydrylcarbamoylamino)-3-[3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]propanoic acid is sourced from PubChem (CID 11512479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).