(2S)-4-methyl-2-[[2-[[5-[4-(pyridine-3-carbonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]pentanoic acid

C22H23N5O5S — CID 162679236

IUPAC(2S)-4-methyl-2-[[2-[[5-[4-(pyridine-3-carbonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)CSc1nnc(-c2ccc(NC(=O)c3cccnc3)cc2)o1)C(=O)O
InChIInChI=1S/C22H23N5O5S/c1-13(2)10-17(21(30)31)25-18(28)12-33-22-27-26-20(32-22)14-5-7-16(8-6-14)24-19(29)15-4-3-9-23-11-15/h3-9,11,13,17H,10,12H2,1-2H3,(H,24,29)(H,25,28)(H,30,31)/t17-/m0/s1
InChIKeyVAXBHWIXEFJMNX-KRWDZBQOSA-N
MW469.52 g/mol
LogP3.09
Rot. Bonds10

About (2S)-4-methyl-2-[[2-[[5-[4-(pyridine-3-carbonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]pentanoic acid

(2S)-4-methyl-2-[[2-[[5-[4-(pyridine-3-carbonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]pentanoic acid (PubChem CID 162679236) has the molecular formula C22H23N5O5S and a molecular weight of 469.52 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[2-[[5-[4-(pyridine-3-carbonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[2-[[5-[4-(pyridine-3-carbonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]pentanoic acid
PubChem CID162679236
Molecular FormulaC22H23N5O5S
Molecular Weight469.52 g/mol
Exact Mass469.14
IUPAC Name(2S)-4-methyl-2-[[2-[[5-[4-(pyridine-3-carbonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]pentanoic acid
SMILESCC(C)C[C@H](NC(=O)CSc1nnc(-c2ccc(NC(=O)c3cccnc3)cc2)o1)C(=O)O
InChIInChI=1S/C22H23N5O5S/c1-13(2)10-17(21(30)31)25-18(28)12-33-22-27-26-20(32-22)14-5-7-16(8-6-14)24-19(29)15-4-3-9-23-11-15/h3-9,11,13,17H,10,12H2,1-2H3,(H,24,29)(H,25,28)(H,30,31)/t17-/m0/s1
InChIKeyVAXBHWIXEFJMNX-KRWDZBQOSA-N
XLogP3.09
TPSA147.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.52
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-[5-[2-(4-acetylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]pyridine-3-carboxamide
CID 162679127
2-[[2-[[5-[4-(pyridine-3-carbonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]acetic acid
CID 162679133
N-(4-methylphenyl)-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 4899903
N-[(1S)-3-methyl-1-phenylbutyl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 8522482
4-methyl-2-[[2-[2-(pyridine-3-carbonylamino)phenyl]acetyl]amino]pentanoic acid
CID 23936302
N-[(1R)-1-(3-chlorophenyl)ethyl]-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 7879437
2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-pyridin-3-ylacetamide
CID 40694759
N-(3,4-dichlorophenyl)-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 1206474
N-(4-butan-2-ylphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 78556413
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1R)-3-methyl-1-phenylbutyl]acetamide
CID 8521320
N-(3-methylphenyl)-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 7165769
N-[4-(difluoromethoxy)phenyl]-2-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 4027042

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[2-[[5-[4-(pyridine-3-carbonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]pentanoic acid?
The IUPAC name of (2S)-4-methyl-2-[[2-[[5-[4-(pyridine-3-carbonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]pentanoic acid (CID 162679236) is (2S)-4-methyl-2-[[2-[[5-[4-(pyridine-3-carbonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-4-methyl-2-[[2-[[5-[4-(pyridine-3-carbonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]pentanoic acid?
The canonical SMILES for (2S)-4-methyl-2-[[2-[[5-[4-(pyridine-3-carbonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]pentanoic acid is CC(C)C[C@H](NC(=O)CSc1nnc(-c2ccc(NC(=O)c3cccnc3)cc2)o1)C(=O)O.
What is the InChIKey of (2S)-4-methyl-2-[[2-[[5-[4-(pyridine-3-carbonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]pentanoic acid?
The InChIKey is VAXBHWIXEFJMNX-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H23N5O5S/c1-13(2)10-17(21(30)31)25-18(28)12-33-22-27-26-20(32-22)14-5-7-16(8-6-14)24-19(29)15-4-3-9-23-11-15/h3-9,11,13,17H,10,12H2,1-2H3,(H,24,29)(H,25,28)(H,30,31)/t17-/m0/s1.
What are the key properties of (2S)-4-methyl-2-[[2-[[5-[4-(pyridine-3-carbonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]pentanoic acid?
(2S)-4-methyl-2-[[2-[[5-[4-(pyridine-3-carbonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]pentanoic acid has a molecular weight of 469.52 g/mol, XLogP of 3.09, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[2-[[5-[4-(pyridine-3-carbonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]pentanoic acid is sourced from PubChem (CID 162679236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).