(3S,6R)-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-phenyl-1-oxa-4-azacyclotetradec-8-ene-5,14-dione

C25H34N2O5 — CID 6609351

IUPAC(3S,6R)-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-phenyl-1-oxa-4-azacyclotetradec-8-ene-5,14-dione
SMILESO=C1CCCCC=CC[C@H](CC(=O)N2CCC[C@H]2CO)C(=O)N[C@@H](c2ccccc2)CO1
InChIInChI=1S/C25H34N2O5/c28-17-21-13-9-15-27(21)23(29)16-20-12-5-2-1-3-8-14-24(30)32-18-22(26-25(20)31)19-10-6-4-7-11-19/h2,4-7,10-11,20-22,28H,1,3,8-9,12-18H2,(H,26,31)/t20-,21+,22-/m1/s1
InChIKeyZJGOFSDVNUJJHG-BHIFYINESA-N
MW442.56 g/mol
LogP2.90
Rot. Bonds4

About (3S,6R)-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-phenyl-1-oxa-4-azacyclotetradec-8-ene-5,14-dione

(3S,6R)-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-phenyl-1-oxa-4-azacyclotetradec-8-ene-5,14-dione (PubChem CID 6609351) has the molecular formula C25H34N2O5 and a molecular weight of 442.56 g/mol. Its IUPAC name is (3S,6R)-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-phenyl-1-oxa-4-azacyclotetradec-8-ene-5,14-dione.

Molecular Properties

Compound Name(3S,6R)-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-phenyl-1-oxa-4-azacyclotetradec-8-ene-5,14-dione
PubChem CID6609351
Molecular FormulaC25H34N2O5
Molecular Weight442.56 g/mol
Exact Mass442.25
IUPAC Name(3S,6R)-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-phenyl-1-oxa-4-azacyclotetradec-8-ene-5,14-dione
SMILESO=C1CCCCC=CC[C@H](CC(=O)N2CCC[C@H]2CO)C(=O)N[C@@H](c2ccccc2)CO1
InChIInChI=1S/C25H34N2O5/c28-17-21-13-9-15-27(21)23(29)16-20-12-5-2-1-3-8-14-24(30)32-18-22(26-25(20)31)19-10-6-4-7-11-19/h2,4-7,10-11,20-22,28H,1,3,8-9,12-18H2,(H,26,31)/t20-,21+,22-/m1/s1
InChIKeyZJGOFSDVNUJJHG-BHIFYINESA-N
XLogP2.90
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,6R)-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-phenyl-1-oxa-4-azacyclotetradec-8-ene-5,14-dione?
The IUPAC name of (3S,6R)-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-phenyl-1-oxa-4-azacyclotetradec-8-ene-5,14-dione (CID 6609351) is (3S,6R)-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-phenyl-1-oxa-4-azacyclotetradec-8-ene-5,14-dione.
What is the SMILES notation for (3S,6R)-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-phenyl-1-oxa-4-azacyclotetradec-8-ene-5,14-dione?
The canonical SMILES for (3S,6R)-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-phenyl-1-oxa-4-azacyclotetradec-8-ene-5,14-dione is O=C1CCCCC=CC[C@H](CC(=O)N2CCC[C@H]2CO)C(=O)N[C@@H](c2ccccc2)CO1.
What is the InChIKey of (3S,6R)-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-phenyl-1-oxa-4-azacyclotetradec-8-ene-5,14-dione?
The InChIKey is ZJGOFSDVNUJJHG-BHIFYINESA-N. The full InChI is InChI=1S/C25H34N2O5/c28-17-21-13-9-15-27(21)23(29)16-20-12-5-2-1-3-8-14-24(30)32-18-22(26-25(20)31)19-10-6-4-7-11-19/h2,4-7,10-11,20-22,28H,1,3,8-9,12-18H2,(H,26,31)/t20-,21+,22-/m1/s1.
What are the key properties of (3S,6R)-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-phenyl-1-oxa-4-azacyclotetradec-8-ene-5,14-dione?
(3S,6R)-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-phenyl-1-oxa-4-azacyclotetradec-8-ene-5,14-dione has a molecular weight of 442.56 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-phenyl-1-oxa-4-azacyclotetradec-8-ene-5,14-dione is sourced from PubChem (CID 6609351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).