(2S,3S,4R)-3-[4-(cyclopenten-1-yl)phenyl]-2-(hydroxymethyl)-4-[(propanoylamino)methyl]-N-propylazetidine-1-carboxamide

C23H33N3O3 — CID 54652221

IUPAC(2S,3S,4R)-3-[4-(cyclopenten-1-yl)phenyl]-2-(hydroxymethyl)-4-[(propanoylamino)methyl]-N-propylazetidine-1-carboxamide
SMILESCCCNC(=O)N1[C@H](CO)[C@@H](c2ccc(C3=CCCC3)cc2)[C@@H]1CNC(=O)CC
InChIInChI=1S/C23H33N3O3/c1-3-13-24-23(29)26-19(14-25-21(28)4-2)22(20(26)15-27)18-11-9-17(10-12-18)16-7-5-6-8-16/h7,9-12,19-20,22,27H,3-6,8,13-15H2,1-2H3,(H,24,29)(H,25,28)/t19-,20+,22-/m0/s1
InChIKeyWDWRNSXHAWCLRQ-VWPQPMDRSA-N
MW399.54 g/mol
LogP3.03
Rot. Bonds8

About (2S,3S,4R)-3-[4-(cyclopenten-1-yl)phenyl]-2-(hydroxymethyl)-4-[(propanoylamino)methyl]-N-propylazetidine-1-carboxamide

(2S,3S,4R)-3-[4-(cyclopenten-1-yl)phenyl]-2-(hydroxymethyl)-4-[(propanoylamino)methyl]-N-propylazetidine-1-carboxamide (PubChem CID 54652221) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is (2S,3S,4R)-3-[4-(cyclopenten-1-yl)phenyl]-2-(hydroxymethyl)-4-[(propanoylamino)methyl]-N-propylazetidine-1-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R)-3-[4-(cyclopenten-1-yl)phenyl]-2-(hydroxymethyl)-4-[(propanoylamino)methyl]-N-propylazetidine-1-carboxamide
PubChem CID54652221
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC Name(2S,3S,4R)-3-[4-(cyclopenten-1-yl)phenyl]-2-(hydroxymethyl)-4-[(propanoylamino)methyl]-N-propylazetidine-1-carboxamide
SMILESCCCNC(=O)N1[C@H](CO)[C@@H](c2ccc(C3=CCCC3)cc2)[C@@H]1CNC(=O)CC
InChIInChI=1S/C23H33N3O3/c1-3-13-24-23(29)26-19(14-25-21(28)4-2)22(20(26)15-27)18-11-9-17(10-12-18)16-7-5-6-8-16/h7,9-12,19-20,22,27H,3-6,8,13-15H2,1-2H3,(H,24,29)(H,25,28)/t19-,20+,22-/m0/s1
InChIKeyWDWRNSXHAWCLRQ-VWPQPMDRSA-N
XLogP3.03
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-3-[4-(cyclopenten-1-yl)phenyl]-2-(hydroxymethyl)-4-[(propanoylamino)methyl]-N-propylazetidine-1-carboxamide?
The IUPAC name of (2S,3S,4R)-3-[4-(cyclopenten-1-yl)phenyl]-2-(hydroxymethyl)-4-[(propanoylamino)methyl]-N-propylazetidine-1-carboxamide (CID 54652221) is (2S,3S,4R)-3-[4-(cyclopenten-1-yl)phenyl]-2-(hydroxymethyl)-4-[(propanoylamino)methyl]-N-propylazetidine-1-carboxamide.
What is the SMILES notation for (2S,3S,4R)-3-[4-(cyclopenten-1-yl)phenyl]-2-(hydroxymethyl)-4-[(propanoylamino)methyl]-N-propylazetidine-1-carboxamide?
The canonical SMILES for (2S,3S,4R)-3-[4-(cyclopenten-1-yl)phenyl]-2-(hydroxymethyl)-4-[(propanoylamino)methyl]-N-propylazetidine-1-carboxamide is CCCNC(=O)N1[C@H](CO)[C@@H](c2ccc(C3=CCCC3)cc2)[C@@H]1CNC(=O)CC.
What is the InChIKey of (2S,3S,4R)-3-[4-(cyclopenten-1-yl)phenyl]-2-(hydroxymethyl)-4-[(propanoylamino)methyl]-N-propylazetidine-1-carboxamide?
The InChIKey is WDWRNSXHAWCLRQ-VWPQPMDRSA-N. The full InChI is InChI=1S/C23H33N3O3/c1-3-13-24-23(29)26-19(14-25-21(28)4-2)22(20(26)15-27)18-11-9-17(10-12-18)16-7-5-6-8-16/h7,9-12,19-20,22,27H,3-6,8,13-15H2,1-2H3,(H,24,29)(H,25,28)/t19-,20+,22-/m0/s1.
What are the key properties of (2S,3S,4R)-3-[4-(cyclopenten-1-yl)phenyl]-2-(hydroxymethyl)-4-[(propanoylamino)methyl]-N-propylazetidine-1-carboxamide?
(2S,3S,4R)-3-[4-(cyclopenten-1-yl)phenyl]-2-(hydroxymethyl)-4-[(propanoylamino)methyl]-N-propylazetidine-1-carboxamide has a molecular weight of 399.54 g/mol, XLogP of 3.03, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-3-[4-(cyclopenten-1-yl)phenyl]-2-(hydroxymethyl)-4-[(propanoylamino)methyl]-N-propylazetidine-1-carboxamide is sourced from PubChem (CID 54652221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).