ethyl (2R)-3-methyl-2-[[methyl-[2-[5-[4-(piperidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]amino]butanoate

C25H35N5O5 — CID 92895760

IUPACethyl (2R)-3-methyl-2-[[methyl-[2-[5-[4-(piperidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]amino]butanoate
SMILESCCOC(=O)[C@H](NC(=O)N(C)CCc1noc(-c2ccc(C(=O)N3CCCCC3)cc2)n1)C(C)C
InChIInChI=1S/C25H35N5O5/c1-5-34-24(32)21(17(2)3)27-25(33)29(4)16-13-20-26-22(35-28-20)18-9-11-19(12-10-18)23(31)30-14-7-6-8-15-30/h9-12,17,21H,5-8,13-16H2,1-4H3,(H,27,33)/t21-/m1/s1
InChIKeyWHGKQYXFLIIKBE-OAQYLSRUSA-N
MW485.59 g/mol
LogP3.13
Rot. Bonds9

About ethyl (2R)-3-methyl-2-[[methyl-[2-[5-[4-(piperidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]amino]butanoate

ethyl (2R)-3-methyl-2-[[methyl-[2-[5-[4-(piperidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]amino]butanoate (PubChem CID 92895760) has the molecular formula C25H35N5O5 and a molecular weight of 485.59 g/mol. Its IUPAC name is ethyl (2R)-3-methyl-2-[[methyl-[2-[5-[4-(piperidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]amino]butanoate.

Molecular Properties

Compound Nameethyl (2R)-3-methyl-2-[[methyl-[2-[5-[4-(piperidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]amino]butanoate
PubChem CID92895760
Molecular FormulaC25H35N5O5
Molecular Weight485.59 g/mol
Exact Mass485.26
IUPAC Nameethyl (2R)-3-methyl-2-[[methyl-[2-[5-[4-(piperidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]amino]butanoate
SMILESCCOC(=O)[C@H](NC(=O)N(C)CCc1noc(-c2ccc(C(=O)N3CCCCC3)cc2)n1)C(C)C
InChIInChI=1S/C25H35N5O5/c1-5-34-24(32)21(17(2)3)27-25(33)29(4)16-13-20-26-22(35-28-20)18-9-11-19(12-10-18)23(31)30-14-7-6-8-15-30/h9-12,17,21H,5-8,13-16H2,1-4H3,(H,27,33)/t21-/m1/s1
InChIKeyWHGKQYXFLIIKBE-OAQYLSRUSA-N
XLogP3.13
TPSA117.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-3-methyl-2-[[methyl-[2-[5-[4-(piperidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]amino]butanoate?
The IUPAC name of ethyl (2R)-3-methyl-2-[[methyl-[2-[5-[4-(piperidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]amino]butanoate (CID 92895760) is ethyl (2R)-3-methyl-2-[[methyl-[2-[5-[4-(piperidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]amino]butanoate.
What is the SMILES notation for ethyl (2R)-3-methyl-2-[[methyl-[2-[5-[4-(piperidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]amino]butanoate?
The canonical SMILES for ethyl (2R)-3-methyl-2-[[methyl-[2-[5-[4-(piperidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]amino]butanoate is CCOC(=O)[C@H](NC(=O)N(C)CCc1noc(-c2ccc(C(=O)N3CCCCC3)cc2)n1)C(C)C.
What is the InChIKey of ethyl (2R)-3-methyl-2-[[methyl-[2-[5-[4-(piperidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]amino]butanoate?
The InChIKey is WHGKQYXFLIIKBE-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H35N5O5/c1-5-34-24(32)21(17(2)3)27-25(33)29(4)16-13-20-26-22(35-28-20)18-9-11-19(12-10-18)23(31)30-14-7-6-8-15-30/h9-12,17,21H,5-8,13-16H2,1-4H3,(H,27,33)/t21-/m1/s1.
What are the key properties of ethyl (2R)-3-methyl-2-[[methyl-[2-[5-[4-(piperidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]amino]butanoate?
ethyl (2R)-3-methyl-2-[[methyl-[2-[5-[4-(piperidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]amino]butanoate has a molecular weight of 485.59 g/mol, XLogP of 3.13, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-3-methyl-2-[[methyl-[2-[5-[4-(piperidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]amino]butanoate is sourced from PubChem (CID 92895760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).