2-[[4-[2-(aminomethyl)-1,3-benzothiazol-4-yl]-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfamoyl]ethyl N-tert-butylcarbamate

C46H51N9O9S3 — CID 140900953

IUPAC2-[[4-[2-(aminomethyl)-1,3-benzothiazol-4-yl]-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfamoyl]ethyl N-tert-butylcarbamate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(NS(=O)(=O)CCOC(=O)NC(C)(C)C)ccc(-c3cccc4sc(CN)nc34)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C46H51N9O9S3/c1-46(2,3)49-45(56)64-24-25-66(57,58)52-38-23-22-36(37-8-7-9-39-42(37)48-40(26-47)65-39)41(44-50-53-55(51-44)29-32-14-20-35(63-6)21-15-32)43(38)67(59,60)54(27-30-10-16-33(61-4)17-11-30)28-31-12-18-34(62-5)19-13-31/h7-23,52H,24-29,47H2,1-6H3,(H,49,56)
InChIKeyWLHCNWLGAKJNKD-UHFFFAOYSA-N
MW970.17 g/mol
LogP6.81
Rot. Bonds19

About 2-[[4-[2-(aminomethyl)-1,3-benzothiazol-4-yl]-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfamoyl]ethyl N-tert-butylcarbamate

2-[[4-[2-(aminomethyl)-1,3-benzothiazol-4-yl]-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfamoyl]ethyl N-tert-butylcarbamate (PubChem CID 140900953) has the molecular formula C46H51N9O9S3 and a molecular weight of 970.17 g/mol. Its IUPAC name is 2-[[4-[2-(aminomethyl)-1,3-benzothiazol-4-yl]-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfamoyl]ethyl N-tert-butylcarbamate.

Molecular Properties

Compound Name2-[[4-[2-(aminomethyl)-1,3-benzothiazol-4-yl]-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfamoyl]ethyl N-tert-butylcarbamate
PubChem CID140900953
Molecular FormulaC46H51N9O9S3
Molecular Weight970.17 g/mol
Exact Mass969.30
IUPAC Name2-[[4-[2-(aminomethyl)-1,3-benzothiazol-4-yl]-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfamoyl]ethyl N-tert-butylcarbamate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(NS(=O)(=O)CCOC(=O)NC(C)(C)C)ccc(-c3cccc4sc(CN)nc34)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C46H51N9O9S3/c1-46(2,3)49-45(56)64-24-25-66(57,58)52-38-23-22-36(37-8-7-9-39-42(37)48-40(26-47)65-39)41(44-50-53-55(51-44)29-32-14-20-35(63-6)21-15-32)43(38)67(59,60)54(27-30-10-16-33(61-4)17-11-30)28-31-12-18-34(62-5)19-13-31/h7-23,52H,24-29,47H2,1-6H3,(H,49,56)
InChIKeyWLHCNWLGAKJNKD-UHFFFAOYSA-N
XLogP6.81
TPSA232.08 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500970.17
LogP ≤ 56.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

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Related Compounds

tert-butyl N-[2-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[2-(carbamoylamino)-1,3-benzothiazol-4-yl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylethyl]carbamate
CID 140880875
[(2R)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(6-bromo-2-pyridinyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfamoyl]-3-hydroxypropyl] N-tert-butylcarbamate
CID 140900945
[4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-chlorosulfonyl-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-1,3-benzothiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 135311271
tert-butyl N-[(2R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-cyano-1,3-benzothiazol-4-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-hydroxypropyl]carbamate
CID 140900919
[(2S,3S)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-bromo-1,3-benzothiazol-4-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxy-4-phenylbutyl] carbamate
CID 135310711
benzyl N-[(2S)-2-[[4-(2-amino-1,3-benzothiazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxypropyl]carbamate
CID 140900915
tert-butyl N-(2-aminoethyl)carbamate;tert-butyl N-[2-[4-(2-aminophenyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylethyl]carbamate
CID 172767455
tert-butyl 3-[[4-(2-amino-1,3-benzothiazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]pyrrolidine-1-carboxylate
CID 138611068
2-amino-3-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonyl]phenyl]benzoic acid
CID 135149811
methyl 4-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonyl]phenyl]-1H-benzimidazole-2-carboxylate
CID 135150225
tert-butyl (2S,4R)-4-[4-(2-amino-1,3-benzothiazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 135149958
benzyl-[(2S)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-cyano-1,3-benzothiazol-4-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxypropyl]carbamic acid
CID 135311167

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(aminomethyl)-1,3-benzothiazol-4-yl]-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfamoyl]ethyl N-tert-butylcarbamate?
The IUPAC name of 2-[[4-[2-(aminomethyl)-1,3-benzothiazol-4-yl]-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfamoyl]ethyl N-tert-butylcarbamate (CID 140900953) is 2-[[4-[2-(aminomethyl)-1,3-benzothiazol-4-yl]-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfamoyl]ethyl N-tert-butylcarbamate.
What is the SMILES notation for 2-[[4-[2-(aminomethyl)-1,3-benzothiazol-4-yl]-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfamoyl]ethyl N-tert-butylcarbamate?
The canonical SMILES for 2-[[4-[2-(aminomethyl)-1,3-benzothiazol-4-yl]-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfamoyl]ethyl N-tert-butylcarbamate is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(NS(=O)(=O)CCOC(=O)NC(C)(C)C)ccc(-c3cccc4sc(CN)nc34)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1.
What is the InChIKey of 2-[[4-[2-(aminomethyl)-1,3-benzothiazol-4-yl]-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfamoyl]ethyl N-tert-butylcarbamate?
The InChIKey is WLHCNWLGAKJNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H51N9O9S3/c1-46(2,3)49-45(56)64-24-25-66(57,58)52-38-23-22-36(37-8-7-9-39-42(37)48-40(26-47)65-39)41(44-50-53-55(51-44)29-32-14-20-35(63-6)21-15-32)43(38)67(59,60)54(27-30-10-16-33(61-4)17-11-30)28-31-12-18-34(62-5)19-13-31/h7-23,52H,24-29,47H2,1-6H3,(H,49,56).
What are the key properties of 2-[[4-[2-(aminomethyl)-1,3-benzothiazol-4-yl]-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfamoyl]ethyl N-tert-butylcarbamate?
2-[[4-[2-(aminomethyl)-1,3-benzothiazol-4-yl]-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfamoyl]ethyl N-tert-butylcarbamate has a molecular weight of 970.17 g/mol, XLogP of 6.81, 19 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(aminomethyl)-1,3-benzothiazol-4-yl]-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfamoyl]ethyl N-tert-butylcarbamate is sourced from PubChem (CID 140900953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).