tert-butyl N-[1-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfanylpropan-2-yl]carbamate

C39H45IN6O7S2 — CID 135149500

About tert-butyl N-[1-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfanylpropan-2-yl]carbamate

tert-butyl N-[1-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfanylpropan-2-yl]carbamate (PubChem CID 135149500) has the molecular formula C39H45IN6O7S2 and a molecular weight of 900.86 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfanylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfanylpropan-2-yl]carbamate
• PubChem CID: 135149500
• Molecular Formula: C39H45IN6O7S2
• Molecular Weight: 900.86 g/mol
• Exact Mass: 900.18
• IUPAC Name: tert-butyl N-[1-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfanylpropan-2-yl]carbamate
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(SCC(C)NC(=O)OC(C)(C)C)ccc(I)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
• InChI: InChI=1S/C39H45IN6O7S2/c1-26(41-38(47)53-39(2,3)4)25-54-34-21-20-33(40)35(37-42-44-46(43-37)24-29-12-18-32(52-7)19-13-29)36(34)55(48,49)45(22-27-8-14-30(50-5)15-9-27)23-28-10-16-31(51-6)17-11-28/h8-21,26H,22-25H2,1-7H3,(H,41,47)
• InChIKey: MMXGPDOBMZWGGY-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 147.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	900.86
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfanylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfanylpropan-2-yl]carbamate (CID 135149500) is tert-butyl N-[1-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfanylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfanylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfanylpropan-2-yl]carbamate is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(SCC(C)NC(=O)OC(C)(C)C)ccc(I)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1.

What is the InChIKey of tert-butyl N-[1-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfanylpropan-2-yl]carbamate?

The InChIKey is MMXGPDOBMZWGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45IN6O7S2/c1-26(41-38(47)53-39(2,3)4)25-54-34-21-20-33(40)35(37-42-44-46(43-37)24-29-12-18-32(52-7)19-13-29)36(34)55(48,49)45(22-27-8-14-30(50-5)15-9-27)23-28-10-16-31(51-6)17-11-28/h8-21,26H,22-25H2,1-7H3,(H,41,47).

What are the key properties of tert-butyl N-[1-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfanylpropan-2-yl]carbamate?

tert-butyl N-[1-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfanylpropan-2-yl]carbamate has a molecular weight of 900.86 g/mol, XLogP of 7.42, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 135149500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).