(2S)-N-[(1S)-1-(4-cyanophenyl)ethyl]-1-[(2R)-2-[3-(4-formylpiperidin-1-yl)-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide

C28H35N5O4 — CID 156719944

IUPAC(2S)-N-[(1S)-1-(4-cyanophenyl)ethyl]-1-[(2R)-2-[3-(4-formylpiperidin-1-yl)-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)c1ccc(C#N)cc1)c1cc(N2CCC(C=O)CC2)no1
InChIInChI=1S/C28H35N5O4/c1-18(2)26(24-15-25(31-37-24)32-13-10-21(17-34)11-14-32)28(36)33-12-4-5-23(33)27(35)30-19(3)22-8-6-20(16-29)7-9-22/h6-9,15,17-19,21,23,26H,4-5,10-14H2,1-3H3,(H,30,35)/t19-,23-,26+/m0/s1
InChIKeyJWYFUGWSGFIESL-FPDDQMOCSA-N
MW505.62 g/mol
LogP3.57
Rot. Bonds8

About (2S)-N-[(1S)-1-(4-cyanophenyl)ethyl]-1-[(2R)-2-[3-(4-formylpiperidin-1-yl)-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide

(2S)-N-[(1S)-1-(4-cyanophenyl)ethyl]-1-[(2R)-2-[3-(4-formylpiperidin-1-yl)-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 156719944) has the molecular formula C28H35N5O4 and a molecular weight of 505.62 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(4-cyanophenyl)ethyl]-1-[(2R)-2-[3-(4-formylpiperidin-1-yl)-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-(4-cyanophenyl)ethyl]-1-[(2R)-2-[3-(4-formylpiperidin-1-yl)-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide
PubChem CID156719944
Molecular FormulaC28H35N5O4
Molecular Weight505.62 g/mol
Exact Mass505.27
IUPAC Name(2S)-N-[(1S)-1-(4-cyanophenyl)ethyl]-1-[(2R)-2-[3-(4-formylpiperidin-1-yl)-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)c1ccc(C#N)cc1)c1cc(N2CCC(C=O)CC2)no1
InChIInChI=1S/C28H35N5O4/c1-18(2)26(24-15-25(31-37-24)32-13-10-21(17-34)11-14-32)28(36)33-12-4-5-23(33)27(35)30-19(3)22-8-6-20(16-29)7-9-22/h6-9,15,17-19,21,23,26H,4-5,10-14H2,1-3H3,(H,30,35)/t19-,23-,26+/m0/s1
InChIKeyJWYFUGWSGFIESL-FPDDQMOCSA-N
XLogP3.57
TPSA119.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(4-cyanophenyl)ethyl]-1-[(2R)-2-[3-(4-formylpiperidin-1-yl)-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-1-(4-cyanophenyl)ethyl]-1-[(2R)-2-[3-(4-formylpiperidin-1-yl)-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide (CID 156719944) is (2S)-N-[(1S)-1-(4-cyanophenyl)ethyl]-1-[(2R)-2-[3-(4-formylpiperidin-1-yl)-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-1-(4-cyanophenyl)ethyl]-1-[(2R)-2-[3-(4-formylpiperidin-1-yl)-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-1-(4-cyanophenyl)ethyl]-1-[(2R)-2-[3-(4-formylpiperidin-1-yl)-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide is CC(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)c1ccc(C#N)cc1)c1cc(N2CCC(C=O)CC2)no1.
What is the InChIKey of (2S)-N-[(1S)-1-(4-cyanophenyl)ethyl]-1-[(2R)-2-[3-(4-formylpiperidin-1-yl)-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide?
The InChIKey is JWYFUGWSGFIESL-FPDDQMOCSA-N. The full InChI is InChI=1S/C28H35N5O4/c1-18(2)26(24-15-25(31-37-24)32-13-10-21(17-34)11-14-32)28(36)33-12-4-5-23(33)27(35)30-19(3)22-8-6-20(16-29)7-9-22/h6-9,15,17-19,21,23,26H,4-5,10-14H2,1-3H3,(H,30,35)/t19-,23-,26+/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-(4-cyanophenyl)ethyl]-1-[(2R)-2-[3-(4-formylpiperidin-1-yl)-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide?
(2S)-N-[(1S)-1-(4-cyanophenyl)ethyl]-1-[(2R)-2-[3-(4-formylpiperidin-1-yl)-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 505.62 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-(4-cyanophenyl)ethyl]-1-[(2R)-2-[3-(4-formylpiperidin-1-yl)-1,2-oxazol-5-yl]-3-methylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 156719944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).