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

C39H46IN7O9S2 — CID 137437374

IUPACtert-butyl N-[(2S)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]propyl]carbamate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)N[C@@H](C)CNC(=O)OC(C)(C)C)ccc(I)c2-c2nnnn2Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C39H46IN7O9S2/c1-26(22-41-38(48)56-39(2,3)4)43-57(49,50)34-21-20-33(40)35(37-42-44-45-47(37)25-29-12-18-32(55-7)19-13-29)36(34)58(51,52)46(23-27-8-14-30(53-5)15-9-27)24-28-10-16-31(54-6)17-11-28/h8-21,26,43H,22-25H2,1-7H3,(H,41,48)/t26-/m0/s1
InChIKeyLSXDAMDYBHOJLY-SANMLTNESA-N
MW947.87 g/mol
LogP5.60
Rot. Bonds17

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

tert-butyl N-[(2S)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]propyl]carbamate (PubChem CID 137437374) has the molecular formula C39H46IN7O9S2 and a molecular weight of 947.87 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]propyl]carbamate
PubChem CID137437374
Molecular FormulaC39H46IN7O9S2
Molecular Weight947.87 g/mol
Exact Mass947.18
IUPAC Nametert-butyl N-[(2S)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]propyl]carbamate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)N[C@@H](C)CNC(=O)OC(C)(C)C)ccc(I)c2-c2nnnn2Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C39H46IN7O9S2/c1-26(22-41-38(48)56-39(2,3)4)43-57(49,50)34-21-20-33(40)35(37-42-44-45-47(37)25-29-12-18-32(55-7)19-13-29)36(34)58(51,52)46(23-27-8-14-30(53-5)15-9-27)24-28-10-16-31(54-6)17-11-28/h8-21,26,43H,22-25H2,1-7H3,(H,41,48)/t26-/m0/s1
InChIKeyLSXDAMDYBHOJLY-SANMLTNESA-N
XLogP5.60
TPSA193.17 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500947.87
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]propyl]carbamate (CID 137437374) is tert-butyl N-[(2S)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]propyl]carbamate is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)N[C@@H](C)CNC(=O)OC(C)(C)C)ccc(I)c2-c2nnnn2Cc2ccc(OC)cc2)cc1.
What is the InChIKey of tert-butyl N-[(2S)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]propyl]carbamate?
The InChIKey is LSXDAMDYBHOJLY-SANMLTNESA-N. The full InChI is InChI=1S/C39H46IN7O9S2/c1-26(22-41-38(48)56-39(2,3)4)43-57(49,50)34-21-20-33(40)35(37-42-44-45-47(37)25-29-12-18-32(55-7)19-13-29)36(34)58(51,52)46(23-27-8-14-30(53-5)15-9-27)24-28-10-16-31(54-6)17-11-28/h8-21,26,43H,22-25H2,1-7H3,(H,41,48)/t26-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]propyl]carbamate?
tert-butyl N-[(2S)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]propyl]carbamate has a molecular weight of 947.87 g/mol, XLogP of 5.60, 17 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]propyl]carbamate is sourced from PubChem (CID 137437374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).