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

C33H40N2O7 — CID 6608775

IUPACbenzyl (3R,6R,12R)-12-benzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxylate
SMILESO=C1N[C@@H](C(=O)OCc2ccccc2)COC(=O)[C@@H](Cc2ccccc2)CCC=CC[C@@H]1CC(=O)N1CCC[C@H]1CO
InChIInChI=1S/C33H40N2O7/c36-21-28-17-10-18-35(28)30(37)20-26-15-8-3-9-16-27(19-24-11-4-1-5-12-24)32(39)42-23-29(34-31(26)38)33(40)41-22-25-13-6-2-7-14-25/h1-8,11-14,26-29,36H,9-10,15-23H2,(H,34,38)/t26-,27-,28+,29-/m1/s1
InChIKeyPBFOXIBKVZUIAO-OVHUPFAXSA-N
MW576.69 g/mol
LogP3.35
Rot. Bonds8

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

benzyl (3R,6R,12R)-12-benzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxylate (PubChem CID 6608775) has the molecular formula C33H40N2O7 and a molecular weight of 576.69 g/mol. Its IUPAC name is benzyl (3R,6R,12R)-12-benzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxylate.

Molecular Properties

Compound Namebenzyl (3R,6R,12R)-12-benzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxylate
PubChem CID6608775
Molecular FormulaC33H40N2O7
Molecular Weight576.69 g/mol
Exact Mass576.28
IUPAC Namebenzyl (3R,6R,12R)-12-benzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxylate
SMILESO=C1N[C@@H](C(=O)OCc2ccccc2)COC(=O)[C@@H](Cc2ccccc2)CCC=CC[C@@H]1CC(=O)N1CCC[C@H]1CO
InChIInChI=1S/C33H40N2O7/c36-21-28-17-10-18-35(28)30(37)20-26-15-8-3-9-16-27(19-24-11-4-1-5-12-24)32(39)42-23-29(34-31(26)38)33(40)41-22-25-13-6-2-7-14-25/h1-8,11-14,26-29,36H,9-10,15-23H2,(H,34,38)/t26-,27-,28+,29-/m1/s1
InChIKeyPBFOXIBKVZUIAO-OVHUPFAXSA-N
XLogP3.35
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.69
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl (3R,6R,12R)-12-benzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (3R,6R,12R)-12-benzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxylate?
The IUPAC name of benzyl (3R,6R,12R)-12-benzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxylate (CID 6608775) is benzyl (3R,6R,12R)-12-benzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxylate.
What is the SMILES notation for benzyl (3R,6R,12R)-12-benzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxylate?
The canonical SMILES for benzyl (3R,6R,12R)-12-benzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxylate is O=C1N[C@@H](C(=O)OCc2ccccc2)COC(=O)[C@@H](Cc2ccccc2)CCC=CC[C@@H]1CC(=O)N1CCC[C@H]1CO.
What is the InChIKey of benzyl (3R,6R,12R)-12-benzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxylate?
The InChIKey is PBFOXIBKVZUIAO-OVHUPFAXSA-N. The full InChI is InChI=1S/C33H40N2O7/c36-21-28-17-10-18-35(28)30(37)20-26-15-8-3-9-16-27(19-24-11-4-1-5-12-24)32(39)42-23-29(34-31(26)38)33(40)41-22-25-13-6-2-7-14-25/h1-8,11-14,26-29,36H,9-10,15-23H2,(H,34,38)/t26-,27-,28+,29-/m1/s1.
What are the key properties of benzyl (3R,6R,12R)-12-benzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxylate?
benzyl (3R,6R,12R)-12-benzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxylate has a molecular weight of 576.69 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,6R,12R)-12-benzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxylate is sourced from PubChem (CID 6608775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).