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

C23H30N2O5 — CID 6607947

IUPAC(3S,6R)-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione
SMILESO=C1CCC=CC[C@H](CC(=O)N2CCC[C@H]2CO)C(=O)N[C@@H](c2ccccc2)CO1
InChIInChI=1S/C23H30N2O5/c26-15-19-11-7-13-25(19)21(27)14-18-10-5-2-6-12-22(28)30-16-20(24-23(18)29)17-8-3-1-4-9-17/h1-5,8-9,18-20,26H,6-7,10-16H2,(H,24,29)/t18-,19+,20-/m1/s1
InChIKeyHXEGKCZVDNGZHF-HSALFYBXSA-N
MW414.50 g/mol
LogP2.12
Rot. Bonds4

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

(3S,6R)-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione (PubChem CID 6607947) has the molecular formula C23H30N2O5 and a molecular weight of 414.50 g/mol. Its IUPAC name is (3S,6R)-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione.

Molecular Properties

Compound Name(3S,6R)-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione
PubChem CID6607947
Molecular FormulaC23H30N2O5
Molecular Weight414.50 g/mol
Exact Mass414.22
IUPAC Name(3S,6R)-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione
SMILESO=C1CCC=CC[C@H](CC(=O)N2CCC[C@H]2CO)C(=O)N[C@@H](c2ccccc2)CO1
InChIInChI=1S/C23H30N2O5/c26-15-19-11-7-13-25(19)21(27)14-18-10-5-2-6-12-22(28)30-16-20(24-23(18)29)17-8-3-1-4-9-17/h1-5,8-9,18-20,26H,6-7,10-16H2,(H,24,29)/t18-,19+,20-/m1/s1
InChIKeyHXEGKCZVDNGZHF-HSALFYBXSA-N
XLogP2.12
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
(3R,6R,13R)-13-benzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-phenyl-1-oxa-4-azacyclotetradec-8-ene-5,14-dione
CID 6609621
12-benzyl-6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-phenyl-1-oxa-4-azacyclotridec-8-ene-5,13-dione
CID 4622986
3-benzyl-6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-oxa-4-azacyclotridec-8-ene-5,13-dione
CID 5175862
benzyl N-[6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate
CID 4603963
(3S,6R)-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-propan-2-yl-1-oxa-4-azacyclotridec-8-ene-5,13-dione
CID 6608765
3-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-10-oxa-1-azabicyclo[10.3.0]pentadec-5-ene-2,9-dione
CID 3515481
6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-N-naphthalen-2-yl-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxamide
CID 4687231
(8R)-8-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-15-oxa-6-azaspiro[4.11]hexadec-10-ene-7,14-dione
CID 6608207
3,13-dibenzyl-6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-oxa-4-azacyclotetradec-8-ene-5,14-dione
CID 4154881
(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
(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

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-azacyclododec-8-ene-5,12-dione?
The IUPAC name of (3S,6R)-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione (CID 6607947) is (3S,6R)-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione.
What is the SMILES notation for (3S,6R)-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione?
The canonical SMILES for (3S,6R)-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione is O=C1CCC=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-azacyclododec-8-ene-5,12-dione?
The InChIKey is HXEGKCZVDNGZHF-HSALFYBXSA-N. The full InChI is InChI=1S/C23H30N2O5/c26-15-19-11-7-13-25(19)21(27)14-18-10-5-2-6-12-22(28)30-16-20(24-23(18)29)17-8-3-1-4-9-17/h1-5,8-9,18-20,26H,6-7,10-16H2,(H,24,29)/t18-,19+,20-/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-azacyclododec-8-ene-5,12-dione?
(3S,6R)-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione has a molecular weight of 414.50 g/mol, XLogP of 2.12, 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-azacyclododec-8-ene-5,12-dione is sourced from PubChem (CID 6607947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).