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

C39H45IN6O10S2 — CID 140880782

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

tert-butyl N-[(2S)-3-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonyl-2-hydroxypropyl]carbamate (PubChem CID 140880782) has the molecular formula C39H45IN6O10S2 and a molecular weight of 948.86 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonyl-2-hydroxypropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-3-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonyl-2-hydroxypropyl]carbamate
• PubChem CID: 140880782
• Molecular Formula: C39H45IN6O10S2
• Molecular Weight: 948.86 g/mol
• Exact Mass: 948.17
• IUPAC Name: tert-butyl N-[(2S)-3-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonyl-2-hydroxypropyl]carbamate
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)C[C@@H](O)CNC(=O)OC(C)(C)C)ccc(I)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
• InChI: InChI=1S/C39H45IN6O10S2/c1-39(2,3)56-38(48)41-21-29(47)25-57(49,50)34-20-19-33(40)35(37-42-44-46(43-37)24-28-11-17-32(55-6)18-12-28)36(34)58(51,52)45(22-26-7-13-30(53-4)14-8-26)23-27-9-15-31(54-5)16-10-27/h7-20,29,47H,21-25H2,1-6H3,(H,41,48)/t29-/m0/s1
• InChIKey: IBUOPZCHSGQHGJ-LJAQVGFWSA-N
• XLogP: 5.07
• TPSA: 201.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	948.86
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[(2S)-3-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonyl-2-hydroxypropyl]carbamate (CID 140880782) is tert-butyl N-[(2S)-3-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonyl-2-hydroxypropyl]carbamate.

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

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

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

The InChIKey is IBUOPZCHSGQHGJ-LJAQVGFWSA-N. The full InChI is InChI=1S/C39H45IN6O10S2/c1-39(2,3)56-38(48)41-21-29(47)25-57(49,50)34-20-19-33(40)35(37-42-44-46(43-37)24-28-11-17-32(55-6)18-12-28)36(34)58(51,52)45(22-26-7-13-30(53-4)14-8-26)23-27-9-15-31(54-5)16-10-27/h7-20,29,47H,21-25H2,1-6H3,(H,41,48)/t29-/m0/s1.

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

tert-butyl N-[(2S)-3-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonyl-2-hydroxypropyl]carbamate has a molecular weight of 948.86 g/mol, XLogP of 5.07, 17 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-3-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonyl-2-hydroxypropyl]carbamate is sourced from PubChem (CID 140880782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).