(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

C32H40N2O5 — CID 6609621

About (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

(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 (PubChem CID 6609621) has the molecular formula C32H40N2O5 and a molecular weight of 532.68 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 6609621
• Molecular Formula: C32H40N2O5
• Molecular Weight: 532.68 g/mol
• Exact Mass: 532.29
• IUPAC Name: (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
• SMILES: O=C1N[C@H](c2ccccc2)COC(=O)[C@@H](Cc2ccccc2)CCCC=CC[C@@H]1CC(=O)N1CCC[C@H]1CO
• InChI: InChI=1S/C32H40N2O5/c35-22-28-18-11-19-34(28)30(36)21-26-16-7-1-2-8-17-27(20-24-12-5-3-6-13-24)32(38)39-23-29(33-31(26)37)25-14-9-4-10-15-25/h1,3-7,9-10,12-15,26-29,35H,2,8,11,16-23H2,(H,33,37)/t26-,27-,28+,29+/m1/s1
• InChIKey: YWSCWWOXTNXTRB-GKQHHHCTSA-N
• XLogP: 4.37
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.68
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is O=C1N[C@H](c2ccccc2)COC(=O)[C@@H](Cc2ccccc2)CCCC=CC[C@@H]1CC(=O)N1CCC[C@H]1CO.

What is the InChIKey of (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?

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

What are the key properties of (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?

(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 has a molecular weight of 532.68 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 6609621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).