ethyl (2S,4S)-2-[[3,3-bis(hydroxymethyl)azetidin-1-yl]methyl]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazol-4-ylmethylamino)pentanoate

C28H35ClFN5O4 — CID 134462547

About ethyl (2S,4S)-2-[[3,3-bis(hydroxymethyl)azetidin-1-yl]methyl]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazol-4-ylmethylamino)pentanoate

ethyl (2S,4S)-2-[[3,3-bis(hydroxymethyl)azetidin-1-yl]methyl]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazol-4-ylmethylamino)pentanoate (PubChem CID 134462547) has the molecular formula C28H35ClFN5O4 and a molecular weight of 560.07 g/mol. Its IUPAC name is ethyl (2S,4S)-2-[[3,3-bis(hydroxymethyl)azetidin-1-yl]methyl]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazol-4-ylmethylamino)pentanoate.

Molecular Properties

• Compound Name: ethyl (2S,4S)-2-[[3,3-bis(hydroxymethyl)azetidin-1-yl]methyl]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazol-4-ylmethylamino)pentanoate
• PubChem CID: 134462547
• Molecular Formula: C28H35ClFN5O4
• Molecular Weight: 560.07 g/mol
• Exact Mass: 559.24
• IUPAC Name: ethyl (2S,4S)-2-[[3,3-bis(hydroxymethyl)azetidin-1-yl]methyl]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazol-4-ylmethylamino)pentanoate
• SMILES: CCOC(=O)[C@@H](C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NCc1cn[nH]n1)CN1CC(CO)(CO)C1
• InChI: InChI=1S/C28H35ClFN5O4/c1-2-39-27(38)21(14-35-15-28(16-35,17-36)18-37)10-23(31-12-24-13-32-34-33-24)9-19-3-5-20(6-4-19)25-11-22(29)7-8-26(25)30/h3-8,11,13,21,23,31,36-37H,2,9-10,12,14-18H2,1H3,(H,32,33,34)/t21-,23+/m0/s1
• InChIKey: YRAKWEJTONLBDO-JTHBVZDNSA-N
• XLogP: 2.82
• TPSA: 123.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.07
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4S)-2-[[3,3-bis(hydroxymethyl)azetidin-1-yl]methyl]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazol-4-ylmethylamino)pentanoate?

The IUPAC name of ethyl (2S,4S)-2-[[3,3-bis(hydroxymethyl)azetidin-1-yl]methyl]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazol-4-ylmethylamino)pentanoate (CID 134462547) is ethyl (2S,4S)-2-[[3,3-bis(hydroxymethyl)azetidin-1-yl]methyl]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazol-4-ylmethylamino)pentanoate.

What is the SMILES notation for ethyl (2S,4S)-2-[[3,3-bis(hydroxymethyl)azetidin-1-yl]methyl]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazol-4-ylmethylamino)pentanoate?

The canonical SMILES for ethyl (2S,4S)-2-[[3,3-bis(hydroxymethyl)azetidin-1-yl]methyl]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazol-4-ylmethylamino)pentanoate is CCOC(=O)[C@@H](C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NCc1cn[nH]n1)CN1CC(CO)(CO)C1.

What is the InChIKey of ethyl (2S,4S)-2-[[3,3-bis(hydroxymethyl)azetidin-1-yl]methyl]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazol-4-ylmethylamino)pentanoate?

The InChIKey is YRAKWEJTONLBDO-JTHBVZDNSA-N. The full InChI is InChI=1S/C28H35ClFN5O4/c1-2-39-27(38)21(14-35-15-28(16-35,17-36)18-37)10-23(31-12-24-13-32-34-33-24)9-19-3-5-20(6-4-19)25-11-22(29)7-8-26(25)30/h3-8,11,13,21,23,31,36-37H,2,9-10,12,14-18H2,1H3,(H,32,33,34)/t21-,23+/m0/s1.

What are the key properties of ethyl (2S,4S)-2-[[3,3-bis(hydroxymethyl)azetidin-1-yl]methyl]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazol-4-ylmethylamino)pentanoate?

ethyl (2S,4S)-2-[[3,3-bis(hydroxymethyl)azetidin-1-yl]methyl]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazol-4-ylmethylamino)pentanoate has a molecular weight of 560.07 g/mol, XLogP of 2.82, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S,4S)-2-[[3,3-bis(hydroxymethyl)azetidin-1-yl]methyl]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazol-4-ylmethylamino)pentanoate is sourced from PubChem (CID 134462547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).