(2S,3S,4R)-2-cyano-3-[4-[4-(dimethylcarbamoyl)phenyl]phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide

C24H28N4O3 — CID 54650424

IUPAC(2S,3S,4R)-2-cyano-3-[4-[4-(dimethylcarbamoyl)phenyl]phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide
SMILESCCCNC(=O)N1[C@H](C#N)[C@H](c2ccc(-c3ccc(C(=O)N(C)C)cc3)cc2)[C@@H]1CO
InChIInChI=1S/C24H28N4O3/c1-4-13-26-24(31)28-20(14-25)22(21(28)15-29)18-9-5-16(6-10-18)17-7-11-19(12-8-17)23(30)27(2)3/h5-12,20-22,29H,4,13,15H2,1-3H3,(H,26,31)/t20-,21+,22+/m1/s1
InChIKeyMDLKOQSWSXWCKM-FSSWDIPSSA-N
MW420.51 g/mol
LogP2.83
Rot. Bonds6

About (2S,3S,4R)-2-cyano-3-[4-[4-(dimethylcarbamoyl)phenyl]phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide

(2S,3S,4R)-2-cyano-3-[4-[4-(dimethylcarbamoyl)phenyl]phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide (PubChem CID 54650424) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is (2S,3S,4R)-2-cyano-3-[4-[4-(dimethylcarbamoyl)phenyl]phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R)-2-cyano-3-[4-[4-(dimethylcarbamoyl)phenyl]phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide
PubChem CID54650424
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Name(2S,3S,4R)-2-cyano-3-[4-[4-(dimethylcarbamoyl)phenyl]phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide
SMILESCCCNC(=O)N1[C@H](C#N)[C@H](c2ccc(-c3ccc(C(=O)N(C)C)cc3)cc2)[C@@H]1CO
InChIInChI=1S/C24H28N4O3/c1-4-13-26-24(31)28-20(14-25)22(21(28)15-29)18-9-5-16(6-10-18)17-7-11-19(12-8-17)23(30)27(2)3/h5-12,20-22,29H,4,13,15H2,1-3H3,(H,26,31)/t20-,21+,22+/m1/s1
InChIKeyMDLKOQSWSXWCKM-FSSWDIPSSA-N
XLogP2.83
TPSA96.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-2-cyano-3-[4-[4-(dimethylcarbamoyl)phenyl]phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide?
The IUPAC name of (2S,3S,4R)-2-cyano-3-[4-[4-(dimethylcarbamoyl)phenyl]phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide (CID 54650424) is (2S,3S,4R)-2-cyano-3-[4-[4-(dimethylcarbamoyl)phenyl]phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide.
What is the SMILES notation for (2S,3S,4R)-2-cyano-3-[4-[4-(dimethylcarbamoyl)phenyl]phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide?
The canonical SMILES for (2S,3S,4R)-2-cyano-3-[4-[4-(dimethylcarbamoyl)phenyl]phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide is CCCNC(=O)N1[C@H](C#N)[C@H](c2ccc(-c3ccc(C(=O)N(C)C)cc3)cc2)[C@@H]1CO.
What is the InChIKey of (2S,3S,4R)-2-cyano-3-[4-[4-(dimethylcarbamoyl)phenyl]phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide?
The InChIKey is MDLKOQSWSXWCKM-FSSWDIPSSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-4-13-26-24(31)28-20(14-25)22(21(28)15-29)18-9-5-16(6-10-18)17-7-11-19(12-8-17)23(30)27(2)3/h5-12,20-22,29H,4,13,15H2,1-3H3,(H,26,31)/t20-,21+,22+/m1/s1.
What are the key properties of (2S,3S,4R)-2-cyano-3-[4-[4-(dimethylcarbamoyl)phenyl]phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide?
(2S,3S,4R)-2-cyano-3-[4-[4-(dimethylcarbamoyl)phenyl]phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide has a molecular weight of 420.51 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-2-cyano-3-[4-[4-(dimethylcarbamoyl)phenyl]phenyl]-4-(hydroxymethyl)-N-propylazetidine-1-carboxamide is sourced from PubChem (CID 54650424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).