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

C43H54I2N8O9S2 — CID 135310805

IUPACtert-butyl N-[2-[(3S)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-1-methylpyrrolidin-1-ium-1-yl]ethyl]carbamate iodide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)N[C@H]3CC[N+](C)(CCNC(=O)OC(C)(C)C)C3)ccc(I)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1.[I-]
InChIInChI=1S/C43H53IN8O9S2.HI/c1-43(2,3)61-42(53)45-23-25-52(4)24-22-33(29-52)48-62(54,55)38-21-20-37(44)39(41-46-49-51(47-41)28-32-12-18-36(60-7)19-13-32)40(38)63(56,57)50(26-30-8-14-34(58-5)15-9-30)27-31-10-16-35(59-6)17-11-31;/h8-21,33,48H,22-29H2,1-7H3;1H/t33-,52?;/m0./s1
InChIKeyYHMAHVFXYIZMFB-VYCCGPGJSA-N
MW1144.89 g/mol
LogP2.44
Rot. Bonds18

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

tert-butyl N-[2-[(3S)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-1-methylpyrrolidin-1-ium-1-yl]ethyl]carbamate iodide (PubChem CID 135310805) has the molecular formula C43H54I2N8O9S2 and a molecular weight of 1144.89 g/mol. Its IUPAC name is tert-butyl N-[2-[(3S)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-1-methylpyrrolidin-1-ium-1-yl]ethyl]carbamate iodide.

Molecular Properties

Compound Nametert-butyl N-[2-[(3S)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-1-methylpyrrolidin-1-ium-1-yl]ethyl]carbamate iodide
PubChem CID135310805
Molecular FormulaC43H54I2N8O9S2
Molecular Weight1144.89 g/mol
Exact Mass1144.15
IUPAC Nametert-butyl N-[2-[(3S)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-1-methylpyrrolidin-1-ium-1-yl]ethyl]carbamate iodide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)N[C@H]3CC[N+](C)(CCNC(=O)OC(C)(C)C)C3)ccc(I)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1.[I-]
InChIInChI=1S/C43H53IN8O9S2.HI/c1-43(2,3)61-42(53)45-23-25-52(4)24-22-33(29-52)48-62(54,55)38-21-20-37(44)39(41-46-49-51(47-41)28-32-12-18-36(60-7)19-13-32)40(38)63(56,57)50(26-30-8-14-34(58-5)15-9-30)27-31-10-16-35(59-6)17-11-31;/h8-21,33,48H,22-29H2,1-7H3;1H/t33-,52?;/m0./s1
InChIKeyYHMAHVFXYIZMFB-VYCCGPGJSA-N
XLogP2.44
TPSA193.17 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001144.89
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(3S)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-1-methylpyrrolidin-1-ium-1-yl]ethyl]carbamate iodide?
The IUPAC name of tert-butyl N-[2-[(3S)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-1-methylpyrrolidin-1-ium-1-yl]ethyl]carbamate iodide (CID 135310805) is tert-butyl N-[2-[(3S)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-1-methylpyrrolidin-1-ium-1-yl]ethyl]carbamate iodide.
What is the SMILES notation for tert-butyl N-[2-[(3S)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-1-methylpyrrolidin-1-ium-1-yl]ethyl]carbamate iodide?
The canonical SMILES for tert-butyl N-[2-[(3S)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-1-methylpyrrolidin-1-ium-1-yl]ethyl]carbamate iodide is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)N[C@H]3CC[N+](C)(CCNC(=O)OC(C)(C)C)C3)ccc(I)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1.[I-].
What is the InChIKey of tert-butyl N-[2-[(3S)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-1-methylpyrrolidin-1-ium-1-yl]ethyl]carbamate iodide?
The InChIKey is YHMAHVFXYIZMFB-VYCCGPGJSA-N. The full InChI is InChI=1S/C43H53IN8O9S2.HI/c1-43(2,3)61-42(53)45-23-25-52(4)24-22-33(29-52)48-62(54,55)38-21-20-37(44)39(41-46-49-51(47-41)28-32-12-18-36(60-7)19-13-32)40(38)63(56,57)50(26-30-8-14-34(58-5)15-9-30)27-31-10-16-35(59-6)17-11-31;/h8-21,33,48H,22-29H2,1-7H3;1H/t33-,52?;/m0./s1.
What are the key properties of tert-butyl N-[2-[(3S)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-1-methylpyrrolidin-1-ium-1-yl]ethyl]carbamate iodide?
tert-butyl N-[2-[(3S)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-1-methylpyrrolidin-1-ium-1-yl]ethyl]carbamate iodide has a molecular weight of 1144.89 g/mol, XLogP of 2.44, 18 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(3S)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-1-methylpyrrolidin-1-ium-1-yl]ethyl]carbamate iodide is sourced from PubChem (CID 135310805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).