benzyl N-[1-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate

C39H38N6O7S — CID 5139688

About benzyl N-[1-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate

benzyl N-[1-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate (PubChem CID 5139688) has the molecular formula C39H38N6O7S and a molecular weight of 734.84 g/mol. Its IUPAC name is benzyl N-[1-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate
• PubChem CID: 5139688
• Molecular Formula: C39H38N6O7S
• Molecular Weight: 734.84 g/mol
• Exact Mass: 734.25
• IUPAC Name: benzyl N-[1-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate
• SMILES: CC1C(CSc2nnnn2-c2ccccc2)OC(c2ccc(CN3C(=O)CC(NC(=O)OCc4ccccc4)C3=O)cc2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C39H38N6O7S/c1-25-33(24-53-38-41-42-43-45(38)31-10-6-3-7-11-31)51-37(52-35(25)29-16-14-27(22-46)15-17-29)30-18-12-26(13-19-30)21-44-34(47)20-32(36(44)48)40-39(49)50-23-28-8-4-2-5-9-28/h2-19,25,32-33,35,37,46H,20-24H2,1H3,(H,40,49)
• InChIKey: SCOTVYMUGRRZQX-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 158.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	734.84
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate?

The IUPAC name of benzyl N-[1-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate (CID 5139688) is benzyl N-[1-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate.

What is the SMILES notation for benzyl N-[1-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate?

The canonical SMILES for benzyl N-[1-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate is CC1C(CSc2nnnn2-c2ccccc2)OC(c2ccc(CN3C(=O)CC(NC(=O)OCc4ccccc4)C3=O)cc2)OC1c1ccc(CO)cc1.

What is the InChIKey of benzyl N-[1-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate?

The InChIKey is SCOTVYMUGRRZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38N6O7S/c1-25-33(24-53-38-41-42-43-45(38)31-10-6-3-7-11-31)51-37(52-35(25)29-16-14-27(22-46)15-17-29)30-18-12-26(13-19-30)21-44-34(47)20-32(36(44)48)40-39(49)50-23-28-8-4-2-5-9-28/h2-19,25,32-33,35,37,46H,20-24H2,1H3,(H,40,49).

What are the key properties of benzyl N-[1-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate?

benzyl N-[1-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate has a molecular weight of 734.84 g/mol, XLogP of 5.29, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate is sourced from PubChem (CID 5139688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).