(3R,6R,11R)-11-benzyl-3-(benzylsulfanylmethyl)-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-oxa-4-azacyclododec-8-ene-5,12-dione

C37H42N2O5S — CID 6608047

About (3R,6R,11R)-11-benzyl-3-(benzylsulfanylmethyl)-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-oxa-4-azacyclododec-8-ene-5,12-dione

(3R,6R,11R)-11-benzyl-3-(benzylsulfanylmethyl)-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-oxa-4-azacyclododec-8-ene-5,12-dione (PubChem CID 6608047) has the molecular formula C37H42N2O5S and a molecular weight of 626.82 g/mol. Its IUPAC name is (3R,6R,11R)-11-benzyl-3-(benzylsulfanylmethyl)-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-oxa-4-azacyclododec-8-ene-5,12-dione.

Molecular Properties

• Compound Name: (3R,6R,11R)-11-benzyl-3-(benzylsulfanylmethyl)-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-oxa-4-azacyclododec-8-ene-5,12-dione
• PubChem CID: 6608047
• Molecular Formula: C37H42N2O5S
• Molecular Weight: 626.82 g/mol
• Exact Mass: 626.28
• IUPAC Name: (3R,6R,11R)-11-benzyl-3-(benzylsulfanylmethyl)-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-oxa-4-azacyclododec-8-ene-5,12-dione
• SMILES: O=C1N[C@@H](CSCc2ccccc2)COC(=O)[C@@H](Cc2ccccc2)CC=CC[C@@H]1CC(=O)N1Cc2ccccc2C[C@H]1CO
• InChI: InChI=1S/C37H42N2O5S/c40-23-34-20-29-15-7-10-18-32(29)22-39(34)35(41)21-30-16-8-9-17-31(19-27-11-3-1-4-12-27)37(43)44-24-33(38-36(30)42)26-45-25-28-13-5-2-6-14-28/h1-15,18,30-31,33-34,40H,16-17,19-26H2,(H,38,42)/t30-,31-,33-,34+/m1/s1
• InChIKey: DQYBZMRFZGKTFZ-CUTZNAIYSA-N
• XLogP: 5.11
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.82
LogP ≤ 5	5.11
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 (3R,6R,11R)-11-benzyl-3-(benzylsulfanylmethyl)-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-oxa-4-azacyclododec-8-ene-5,12-dione?

The IUPAC name of (3R,6R,11R)-11-benzyl-3-(benzylsulfanylmethyl)-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-oxa-4-azacyclododec-8-ene-5,12-dione (CID 6608047) is (3R,6R,11R)-11-benzyl-3-(benzylsulfanylmethyl)-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-oxa-4-azacyclododec-8-ene-5,12-dione.

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

The canonical SMILES for (3R,6R,11R)-11-benzyl-3-(benzylsulfanylmethyl)-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-oxa-4-azacyclododec-8-ene-5,12-dione is O=C1N[C@@H](CSCc2ccccc2)COC(=O)[C@@H](Cc2ccccc2)CC=CC[C@@H]1CC(=O)N1Cc2ccccc2C[C@H]1CO.

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

The InChIKey is DQYBZMRFZGKTFZ-CUTZNAIYSA-N. The full InChI is InChI=1S/C37H42N2O5S/c40-23-34-20-29-15-7-10-18-32(29)22-39(34)35(41)21-30-16-8-9-17-31(19-27-11-3-1-4-12-27)37(43)44-24-33(38-36(30)42)26-45-25-28-13-5-2-6-14-28/h1-15,18,30-31,33-34,40H,16-17,19-26H2,(H,38,42)/t30-,31-,33-,34+/m1/s1.

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

(3R,6R,11R)-11-benzyl-3-(benzylsulfanylmethyl)-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-oxa-4-azacyclododec-8-ene-5,12-dione has a molecular weight of 626.82 g/mol, XLogP of 5.11, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R,11R)-11-benzyl-3-(benzylsulfanylmethyl)-6-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-oxa-4-azacyclododec-8-ene-5,12-dione is sourced from PubChem (CID 6608047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).