tert-butyl N-[(2S)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-(3H-1,2,4-triazol-5-yl)phenyl]sulfonylamino]-2-hydroxypropyl]carbamate

C32H39IN6O9S2 — CID 159701300

About tert-butyl N-[(2S)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-(3H-1,2,4-triazol-5-yl)phenyl]sulfonylamino]-2-hydroxypropyl]carbamate

tert-butyl N-[(2S)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-(3H-1,2,4-triazol-5-yl)phenyl]sulfonylamino]-2-hydroxypropyl]carbamate (PubChem CID 159701300) has the molecular formula C32H39IN6O9S2 and a molecular weight of 842.73 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-(3H-1,2,4-triazol-5-yl)phenyl]sulfonylamino]-2-hydroxypropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-(3H-1,2,4-triazol-5-yl)phenyl]sulfonylamino]-2-hydroxypropyl]carbamate
• PubChem CID: 159701300
• Molecular Formula: C32H39IN6O9S2
• Molecular Weight: 842.73 g/mol
• Exact Mass: 842.13
• IUPAC Name: tert-butyl N-[(2S)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-(3H-1,2,4-triazol-5-yl)phenyl]sulfonylamino]-2-hydroxypropyl]carbamate
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)NC[C@@H](O)CNC(=O)OC(C)(C)C)ccc(I)c2C2=NCN=N2)cc1
• InChI: InChI=1S/C32H39IN6O9S2/c1-32(2,3)48-31(41)34-16-23(40)17-37-49(42,43)27-15-14-26(33)28(30-35-20-36-38-30)29(27)50(44,45)39(18-21-6-10-24(46-4)11-7-21)19-22-8-12-25(47-5)13-9-22/h6-15,23,37,40H,16-20H2,1-5H3,(H,34,41)/t23-/m0/s1
• InChIKey: MXQRAAQANMORDJ-QHCPKHFHSA-N
• XLogP: 4.03
• TPSA: 197.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.73
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	3
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-[(2S)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-(3H-1,2,4-triazol-5-yl)phenyl]sulfonylamino]-2-hydroxypropyl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-(3H-1,2,4-triazol-5-yl)phenyl]sulfonylamino]-2-hydroxypropyl]carbamate (CID 159701300) is tert-butyl N-[(2S)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-(3H-1,2,4-triazol-5-yl)phenyl]sulfonylamino]-2-hydroxypropyl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-(3H-1,2,4-triazol-5-yl)phenyl]sulfonylamino]-2-hydroxypropyl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-(3H-1,2,4-triazol-5-yl)phenyl]sulfonylamino]-2-hydroxypropyl]carbamate is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)NC[C@@H](O)CNC(=O)OC(C)(C)C)ccc(I)c2C2=NCN=N2)cc1.

What is the InChIKey of tert-butyl N-[(2S)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-(3H-1,2,4-triazol-5-yl)phenyl]sulfonylamino]-2-hydroxypropyl]carbamate?

The InChIKey is MXQRAAQANMORDJ-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H39IN6O9S2/c1-32(2,3)48-31(41)34-16-23(40)17-37-49(42,43)27-15-14-26(33)28(30-35-20-36-38-30)29(27)50(44,45)39(18-21-6-10-24(46-4)11-7-21)19-22-8-12-25(47-5)13-9-22/h6-15,23,37,40H,16-20H2,1-5H3,(H,34,41)/t23-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-(3H-1,2,4-triazol-5-yl)phenyl]sulfonylamino]-2-hydroxypropyl]carbamate?

tert-butyl N-[(2S)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-(3H-1,2,4-triazol-5-yl)phenyl]sulfonylamino]-2-hydroxypropyl]carbamate has a molecular weight of 842.73 g/mol, XLogP of 4.03, 15 rotatable bonds, 3 hydrogen bond donors, and 12 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-(3H-1,2,4-triazol-5-yl)phenyl]sulfonylamino]-2-hydroxypropyl]carbamate is sourced from PubChem (CID 159701300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).