(2S,3S,6R,11S)-11-benzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(methoxymethyl)-2-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione

C32H40N2O6 — CID 6608364

About (2S,3S,6R,11S)-11-benzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(methoxymethyl)-2-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione

(2S,3S,6R,11S)-11-benzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(methoxymethyl)-2-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione (PubChem CID 6608364) has the molecular formula C32H40N2O6 and a molecular weight of 548.68 g/mol. Its IUPAC name is (2S,3S,6R,11S)-11-benzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(methoxymethyl)-2-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione.

Molecular Properties

• Compound Name: (2S,3S,6R,11S)-11-benzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(methoxymethyl)-2-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione
• PubChem CID: 6608364
• Molecular Formula: C32H40N2O6
• Molecular Weight: 548.68 g/mol
• Exact Mass: 548.29
• IUPAC Name: (2S,3S,6R,11S)-11-benzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(methoxymethyl)-2-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione
• SMILES: COC[C@@H]1NC(=O)[C@@H](CC(=O)N2CCC[C@H]2CO)CC=CC[C@@H](Cc2ccccc2)C(=O)O[C@H]1c1ccccc1
• InChI: InChI=1S/C32H40N2O6/c1-39-22-28-30(24-13-6-3-7-14-24)40-32(38)26(19-23-11-4-2-5-12-23)16-9-8-15-25(31(37)33-28)20-29(36)34-18-10-17-27(34)21-35/h2-9,11-14,25-28,30,35H,10,15-22H2,1H3,(H,33,37)/t25-,26+,27+,28+,30+/m1/s1
• InChIKey: ONQHBKWKGPSYCY-QUBFWBSFSA-N
• XLogP: 3.60
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.68
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,6R,11S)-11-benzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(methoxymethyl)-2-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione?

The IUPAC name of (2S,3S,6R,11S)-11-benzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(methoxymethyl)-2-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione (CID 6608364) is (2S,3S,6R,11S)-11-benzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(methoxymethyl)-2-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione.

What is the SMILES notation for (2S,3S,6R,11S)-11-benzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(methoxymethyl)-2-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione?

The canonical SMILES for (2S,3S,6R,11S)-11-benzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(methoxymethyl)-2-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione is COC[C@@H]1NC(=O)[C@@H](CC(=O)N2CCC[C@H]2CO)CC=CC[C@@H](Cc2ccccc2)C(=O)O[C@H]1c1ccccc1.

What is the InChIKey of (2S,3S,6R,11S)-11-benzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(methoxymethyl)-2-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione?

The InChIKey is ONQHBKWKGPSYCY-QUBFWBSFSA-N. The full InChI is InChI=1S/C32H40N2O6/c1-39-22-28-30(24-13-6-3-7-14-24)40-32(38)26(19-23-11-4-2-5-12-23)16-9-8-15-25(31(37)33-28)20-29(36)34-18-10-17-27(34)21-35/h2-9,11-14,25-28,30,35H,10,15-22H2,1H3,(H,33,37)/t25-,26+,27+,28+,30+/m1/s1.

What are the key properties of (2S,3S,6R,11S)-11-benzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(methoxymethyl)-2-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione?

(2S,3S,6R,11S)-11-benzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(methoxymethyl)-2-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione has a molecular weight of 548.68 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,6R,11S)-11-benzyl-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(methoxymethyl)-2-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione is sourced from PubChem (CID 6608364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).