(2S,3S)-3-methyl-N-(3-pyrrolidin-1-ylphenyl)-2-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanamide

C25H31N5O3S — CID 95152496

IUPAC(2S,3S)-3-methyl-N-(3-pyrrolidin-1-ylphenyl)-2-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanamide
SMILESCC[C@H](C)[C@H](NC(=O)CCc1nc(-c2cccs2)no1)C(=O)Nc1cccc(N2CCCC2)c1
InChIInChI=1S/C25H31N5O3S/c1-3-17(2)23(25(32)26-18-8-6-9-19(16-18)30-13-4-5-14-30)27-21(31)11-12-22-28-24(29-33-22)20-10-7-15-34-20/h6-10,15-17,23H,3-5,11-14H2,1-2H3,(H,26,32)(H,27,31)/t17-,23-/m0/s1
InChIKeyDHOIUPIXHSQNSG-SBUREZEXSA-N
MW481.62 g/mol
LogP4.50
Rot. Bonds10

About (2S,3S)-3-methyl-N-(3-pyrrolidin-1-ylphenyl)-2-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanamide

(2S,3S)-3-methyl-N-(3-pyrrolidin-1-ylphenyl)-2-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanamide (PubChem CID 95152496) has the molecular formula C25H31N5O3S and a molecular weight of 481.62 g/mol. Its IUPAC name is (2S,3S)-3-methyl-N-(3-pyrrolidin-1-ylphenyl)-2-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanamide.

Molecular Properties

Compound Name(2S,3S)-3-methyl-N-(3-pyrrolidin-1-ylphenyl)-2-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanamide
PubChem CID95152496
Molecular FormulaC25H31N5O3S
Molecular Weight481.62 g/mol
Exact Mass481.21
IUPAC Name(2S,3S)-3-methyl-N-(3-pyrrolidin-1-ylphenyl)-2-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanamide
SMILESCC[C@H](C)[C@H](NC(=O)CCc1nc(-c2cccs2)no1)C(=O)Nc1cccc(N2CCCC2)c1
InChIInChI=1S/C25H31N5O3S/c1-3-17(2)23(25(32)26-18-8-6-9-19(16-18)30-13-4-5-14-30)27-21(31)11-12-22-28-24(29-33-22)20-10-7-15-34-20/h6-10,15-17,23H,3-5,11-14H2,1-2H3,(H,26,32)(H,27,31)/t17-,23-/m0/s1
InChIKeyDHOIUPIXHSQNSG-SBUREZEXSA-N
XLogP4.50
TPSA100.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-N-(3-pyrrolidin-1-ylphenyl)-2-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanamide?
The IUPAC name of (2S,3S)-3-methyl-N-(3-pyrrolidin-1-ylphenyl)-2-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanamide (CID 95152496) is (2S,3S)-3-methyl-N-(3-pyrrolidin-1-ylphenyl)-2-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanamide.
What is the SMILES notation for (2S,3S)-3-methyl-N-(3-pyrrolidin-1-ylphenyl)-2-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanamide?
The canonical SMILES for (2S,3S)-3-methyl-N-(3-pyrrolidin-1-ylphenyl)-2-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanamide is CC[C@H](C)[C@H](NC(=O)CCc1nc(-c2cccs2)no1)C(=O)Nc1cccc(N2CCCC2)c1.
What is the InChIKey of (2S,3S)-3-methyl-N-(3-pyrrolidin-1-ylphenyl)-2-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanamide?
The InChIKey is DHOIUPIXHSQNSG-SBUREZEXSA-N. The full InChI is InChI=1S/C25H31N5O3S/c1-3-17(2)23(25(32)26-18-8-6-9-19(16-18)30-13-4-5-14-30)27-21(31)11-12-22-28-24(29-33-22)20-10-7-15-34-20/h6-10,15-17,23H,3-5,11-14H2,1-2H3,(H,26,32)(H,27,31)/t17-,23-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-N-(3-pyrrolidin-1-ylphenyl)-2-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanamide?
(2S,3S)-3-methyl-N-(3-pyrrolidin-1-ylphenyl)-2-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanamide has a molecular weight of 481.62 g/mol, XLogP of 4.50, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-N-(3-pyrrolidin-1-ylphenyl)-2-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoylamino]pentanamide is sourced from PubChem (CID 95152496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).