3,11-dibenzyl-N-[(1R)-2-hydroxy-1-phenylethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-6-carboxamide

C33H36N2O5 — CID 6613907

IUPAC3,11-dibenzyl-N-[(1R)-2-hydroxy-1-phenylethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-6-carboxamide
SMILESO=C1OCC(Cc2ccccc2)NC(=O)C(C(=O)N[C@@H](CO)c2ccccc2)CC=CCC1Cc1ccccc1
InChIInChI=1S/C33H36N2O5/c36-22-30(26-16-8-3-9-17-26)35-32(38)29-19-11-10-18-27(20-24-12-4-1-5-13-24)33(39)40-23-28(34-31(29)37)21-25-14-6-2-7-15-25/h1-17,27-30,36H,18-23H2,(H,34,37)(H,35,38)/t27?,28?,29?,30-/m0/s1
InChIKeyKNISHIWKFMOSLU-IYCLCUOYSA-N
MW540.66 g/mol
LogP3.93
Rot. Bonds8

About 3,11-dibenzyl-N-[(1R)-2-hydroxy-1-phenylethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-6-carboxamide

3,11-dibenzyl-N-[(1R)-2-hydroxy-1-phenylethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-6-carboxamide (PubChem CID 6613907) has the molecular formula C33H36N2O5 and a molecular weight of 540.66 g/mol. Its IUPAC name is 3,11-dibenzyl-N-[(1R)-2-hydroxy-1-phenylethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-6-carboxamide.

Molecular Properties

Compound Name3,11-dibenzyl-N-[(1R)-2-hydroxy-1-phenylethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-6-carboxamide
PubChem CID6613907
Molecular FormulaC33H36N2O5
Molecular Weight540.66 g/mol
Exact Mass540.26
IUPAC Name3,11-dibenzyl-N-[(1R)-2-hydroxy-1-phenylethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-6-carboxamide
SMILESO=C1OCC(Cc2ccccc2)NC(=O)C(C(=O)N[C@@H](CO)c2ccccc2)CC=CCC1Cc1ccccc1
InChIInChI=1S/C33H36N2O5/c36-22-30(26-16-8-3-9-17-26)35-32(38)29-19-11-10-18-27(20-24-12-4-1-5-13-24)33(39)40-23-28(34-31(29)37)21-25-14-6-2-7-15-25/h1-17,27-30,36H,18-23H2,(H,34,37)(H,35,38)/t27?,28?,29?,30-/m0/s1
InChIKeyKNISHIWKFMOSLU-IYCLCUOYSA-N
XLogP3.93
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.66
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,11-dibenzyl-N-[(1R)-2-hydroxy-1-phenylethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-6-carboxamide?
The IUPAC name of 3,11-dibenzyl-N-[(1R)-2-hydroxy-1-phenylethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-6-carboxamide (CID 6613907) is 3,11-dibenzyl-N-[(1R)-2-hydroxy-1-phenylethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-6-carboxamide.
What is the SMILES notation for 3,11-dibenzyl-N-[(1R)-2-hydroxy-1-phenylethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-6-carboxamide?
The canonical SMILES for 3,11-dibenzyl-N-[(1R)-2-hydroxy-1-phenylethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-6-carboxamide is O=C1OCC(Cc2ccccc2)NC(=O)C(C(=O)N[C@@H](CO)c2ccccc2)CC=CCC1Cc1ccccc1.
What is the InChIKey of 3,11-dibenzyl-N-[(1R)-2-hydroxy-1-phenylethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-6-carboxamide?
The InChIKey is KNISHIWKFMOSLU-IYCLCUOYSA-N. The full InChI is InChI=1S/C33H36N2O5/c36-22-30(26-16-8-3-9-17-26)35-32(38)29-19-11-10-18-27(20-24-12-4-1-5-13-24)33(39)40-23-28(34-31(29)37)21-25-14-6-2-7-15-25/h1-17,27-30,36H,18-23H2,(H,34,37)(H,35,38)/t27?,28?,29?,30-/m0/s1.
What are the key properties of 3,11-dibenzyl-N-[(1R)-2-hydroxy-1-phenylethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-6-carboxamide?
3,11-dibenzyl-N-[(1R)-2-hydroxy-1-phenylethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-6-carboxamide has a molecular weight of 540.66 g/mol, XLogP of 3.93, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,11-dibenzyl-N-[(1R)-2-hydroxy-1-phenylethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-6-carboxamide is sourced from PubChem (CID 6613907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).