benzyl N-[(2S,3S,6R,11R)-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate

C38H43N3O8 — CID 6608373

About benzyl N-[(2S,3S,6R,11R)-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate

benzyl N-[(2S,3S,6R,11R)-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate (PubChem CID 6608373) has the molecular formula C38H43N3O8 and a molecular weight of 669.78 g/mol. Its IUPAC name is benzyl N-[(2S,3S,6R,11R)-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S,3S,6R,11R)-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate
• PubChem CID: 6608373
• Molecular Formula: C38H43N3O8
• Molecular Weight: 669.78 g/mol
• Exact Mass: 669.31
• IUPAC Name: benzyl N-[(2S,3S,6R,11R)-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate
• SMILES: COC[C@@H]1NC(=O)[C@@H](CC(=O)N2Cc3ccccc3C[C@H]2CO)CC=CC[C@@H](NC(=O)OCc2ccccc2)C(=O)O[C@H]1c1ccccc1
• InChI: InChI=1S/C38H43N3O8/c1-47-25-33-35(27-14-6-3-7-15-27)49-37(45)32(40-38(46)48-24-26-12-4-2-5-13-26)19-11-10-17-29(36(44)39-33)21-34(43)41-22-30-18-9-8-16-28(30)20-31(41)23-42/h2-16,18,29,31-33,35,42H,17,19-25H2,1H3,(H,39,44)(H,40,46)/t29-,31+,32-,33+,35+/m1/s1
• InChIKey: BQQITIVFVNWYIC-IJVXDIAISA-N
• XLogP: 4.00
• TPSA: 143.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.78
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3S,6R,11R)-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate?

The IUPAC name of benzyl N-[(2S,3S,6R,11R)-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate (CID 6608373) is benzyl N-[(2S,3S,6R,11R)-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S,3S,6R,11R)-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate?

The canonical SMILES for benzyl N-[(2S,3S,6R,11R)-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate is COC[C@@H]1NC(=O)[C@@H](CC(=O)N2Cc3ccccc3C[C@H]2CO)CC=CC[C@@H](NC(=O)OCc2ccccc2)C(=O)O[C@H]1c1ccccc1.

What is the InChIKey of benzyl N-[(2S,3S,6R,11R)-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate?

The InChIKey is BQQITIVFVNWYIC-IJVXDIAISA-N. The full InChI is InChI=1S/C38H43N3O8/c1-47-25-33-35(27-14-6-3-7-15-27)49-37(45)32(40-38(46)48-24-26-12-4-2-5-13-26)19-11-10-17-29(36(44)39-33)21-34(43)41-22-30-18-9-8-16-28(30)20-31(41)23-42/h2-16,18,29,31-33,35,42H,17,19-25H2,1H3,(H,39,44)(H,40,46)/t29-,31+,32-,33+,35+/m1/s1.

What are the key properties of benzyl N-[(2S,3S,6R,11R)-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate?

benzyl N-[(2S,3S,6R,11R)-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate has a molecular weight of 669.78 g/mol, XLogP of 4.00, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S,3S,6R,11R)-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-(methoxymethyl)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-11-yl]carbamate is sourced from PubChem (CID 6608373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).