(3S,6R,12R)-3,12-dibenzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-oxa-4-azacyclotridec-8-ene-5,13-dione

About (3S,6R,12R)-3,12-dibenzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-oxa-4-azacyclotridec-8-ene-5,13-dione

(3S,6R,12R)-3,12-dibenzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-oxa-4-azacyclotridec-8-ene-5,13-dione (PubChem CID 6608754) has the molecular formula C32H40N2O5 and a molecular weight of 532.68 g/mol. Its IUPAC name is (3S,6R,12R)-3,12-dibenzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-oxa-4-azacyclotridec-8-ene-5,13-dione.

Molecular Properties

Compound Name	(3S,6R,12R)-3,12-dibenzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-oxa-4-azacyclotridec-8-ene-5,13-dione
PubChem CID	6608754
Molecular Formula	C32H40N2O5
Molecular Weight	532.68 g/mol
Exact Mass	532.29
IUPAC Name	(3S,6R,12R)-3,12-dibenzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-oxa-4-azacyclotridec-8-ene-5,13-dione
SMILES	O=C1N[C@@H](Cc2ccccc2)COC(=O)[C@@H](Cc2ccccc2)CCC=CC[C@@H]1CC(=O)N1CCC[C@H]1CO
InChI	InChI=1S/C32H40N2O5/c35-22-29-17-10-18-34(29)30(36)21-26-15-8-3-9-16-27(19-24-11-4-1-5-12-24)32(38)39-23-28(33-31(26)37)20-25-13-6-2-7-14-25/h1-8,11-14,26-29,35H,9-10,15-23H2,(H,33,37)/t26-,27-,28+,29+/m1/s1
InChIKey	QNTGILOOONPIOL-GKQHHHCTSA-N
XLogP	3.85
TPSA	95.94 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.68
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S,6R,12R)-3,12-dibenzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-oxa-4-azacyclotridec-8-ene-5,13-dione?

The IUPAC name of (3S,6R,12R)-3,12-dibenzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-oxa-4-azacyclotridec-8-ene-5,13-dione (CID 6608754) is (3S,6R,12R)-3,12-dibenzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-oxa-4-azacyclotridec-8-ene-5,13-dione.

What is the SMILES notation for (3S,6R,12R)-3,12-dibenzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-oxa-4-azacyclotridec-8-ene-5,13-dione?

The canonical SMILES for (3S,6R,12R)-3,12-dibenzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-oxa-4-azacyclotridec-8-ene-5,13-dione is O=C1N[C@@H](Cc2ccccc2)COC(=O)[C@@H](Cc2ccccc2)CCC=CC[C@@H]1CC(=O)N1CCC[C@H]1CO.

What is the InChIKey of (3S,6R,12R)-3,12-dibenzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-oxa-4-azacyclotridec-8-ene-5,13-dione?

The InChIKey is QNTGILOOONPIOL-GKQHHHCTSA-N. The full InChI is InChI=1S/C32H40N2O5/c35-22-29-17-10-18-34(29)30(36)21-26-15-8-3-9-16-27(19-24-11-4-1-5-12-24)32(38)39-23-28(33-31(26)37)20-25-13-6-2-7-14-25/h1-8,11-14,26-29,35H,9-10,15-23H2,(H,33,37)/t26-,27-,28+,29+/m1/s1.

What are the key properties of (3S,6R,12R)-3,12-dibenzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-oxa-4-azacyclotridec-8-ene-5,13-dione?

(3S,6R,12R)-3,12-dibenzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-oxa-4-azacyclotridec-8-ene-5,13-dione has a molecular weight of 532.68 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R,12R)-3,12-dibenzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-oxa-4-azacyclotridec-8-ene-5,13-dione is sourced from PubChem (CID 6608754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).