(3R,6R,13R)-3,13-dibenzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-oxa-4-azacyclotetradec-8-ene-5,14-dione

C33H42N2O5 — CID 6609581

IUPAC(3R,6R,13R)-3,13-dibenzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-oxa-4-azacyclotetradec-8-ene-5,14-dione
SMILESO=C1N[C@H](Cc2ccccc2)COC(=O)[C@@H](Cc2ccccc2)CCCC=CC[C@@H]1CC(=O)N1CCC[C@H]1CO
InChIInChI=1S/C33H42N2O5/c36-23-30-18-11-19-35(30)31(37)22-27-16-9-1-2-10-17-28(20-25-12-5-3-6-13-25)33(39)40-24-29(34-32(27)38)21-26-14-7-4-8-15-26/h1,3-9,12-15,27-30,36H,2,10-11,16-24H2,(H,34,38)/t27-,28-,29-,30+/m1/s1
InChIKeyOYSLGUPYKRJGOJ-CSBHBGLHSA-N
MW546.71 g/mol
LogP4.24
Rot. Bonds7

About (3R,6R,13R)-3,13-dibenzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-oxa-4-azacyclotetradec-8-ene-5,14-dione

(3R,6R,13R)-3,13-dibenzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-oxa-4-azacyclotetradec-8-ene-5,14-dione (PubChem CID 6609581) has the molecular formula C33H42N2O5 and a molecular weight of 546.71 g/mol. Its IUPAC name is (3R,6R,13R)-3,13-dibenzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-oxa-4-azacyclotetradec-8-ene-5,14-dione.

Molecular Properties

Compound Name(3R,6R,13R)-3,13-dibenzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-oxa-4-azacyclotetradec-8-ene-5,14-dione
PubChem CID6609581
Molecular FormulaC33H42N2O5
Molecular Weight546.71 g/mol
Exact Mass546.31
IUPAC Name(3R,6R,13R)-3,13-dibenzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-oxa-4-azacyclotetradec-8-ene-5,14-dione
SMILESO=C1N[C@H](Cc2ccccc2)COC(=O)[C@@H](Cc2ccccc2)CCCC=CC[C@@H]1CC(=O)N1CCC[C@H]1CO
InChIInChI=1S/C33H42N2O5/c36-23-30-18-11-19-35(30)31(37)22-27-16-9-1-2-10-17-28(20-25-12-5-3-6-13-25)33(39)40-24-29(34-32(27)38)21-26-14-7-4-8-15-26/h1,3-9,12-15,27-30,36H,2,10-11,16-24H2,(H,34,38)/t27-,28-,29-,30+/m1/s1
InChIKeyOYSLGUPYKRJGOJ-CSBHBGLHSA-N
XLogP4.24
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.71
LogP ≤ 54.24
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 (3R,6R,13R)-3,13-dibenzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-oxa-4-azacyclotetradec-8-ene-5,14-dione?
The IUPAC name of (3R,6R,13R)-3,13-dibenzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-oxa-4-azacyclotetradec-8-ene-5,14-dione (CID 6609581) is (3R,6R,13R)-3,13-dibenzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-oxa-4-azacyclotetradec-8-ene-5,14-dione.
What is the SMILES notation for (3R,6R,13R)-3,13-dibenzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-oxa-4-azacyclotetradec-8-ene-5,14-dione?
The canonical SMILES for (3R,6R,13R)-3,13-dibenzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-oxa-4-azacyclotetradec-8-ene-5,14-dione is O=C1N[C@H](Cc2ccccc2)COC(=O)[C@@H](Cc2ccccc2)CCCC=CC[C@@H]1CC(=O)N1CCC[C@H]1CO.
What is the InChIKey of (3R,6R,13R)-3,13-dibenzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-oxa-4-azacyclotetradec-8-ene-5,14-dione?
The InChIKey is OYSLGUPYKRJGOJ-CSBHBGLHSA-N. The full InChI is InChI=1S/C33H42N2O5/c36-23-30-18-11-19-35(30)31(37)22-27-16-9-1-2-10-17-28(20-25-12-5-3-6-13-25)33(39)40-24-29(34-32(27)38)21-26-14-7-4-8-15-26/h1,3-9,12-15,27-30,36H,2,10-11,16-24H2,(H,34,38)/t27-,28-,29-,30+/m1/s1.
What are the key properties of (3R,6R,13R)-3,13-dibenzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-oxa-4-azacyclotetradec-8-ene-5,14-dione?
(3R,6R,13R)-3,13-dibenzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-oxa-4-azacyclotetradec-8-ene-5,14-dione has a molecular weight of 546.71 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,13R)-3,13-dibenzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-oxa-4-azacyclotetradec-8-ene-5,14-dione is sourced from PubChem (CID 6609581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).