[2-[[4-(2-amino-4-pyridinyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxy-4,4-dimethylpentyl] carbamate

C44H51N9O10S2 — CID 135311697

IUPAC[2-[[4-(2-amino-4-pyridinyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxy-4,4-dimethylpentyl] carbamate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)NC(COC(N)=O)C(O)C(C)(C)C)ccc(-c3ccnc(N)c3)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C44H51N9O10S2/c1-44(2,3)41(54)36(27-63-43(46)55)50-64(56,57)37-20-19-35(31-21-22-47-38(45)23-31)39(42-48-51-53(49-42)26-30-11-17-34(62-6)18-12-30)40(37)65(58,59)52(24-28-7-13-32(60-4)14-8-28)25-29-9-15-33(61-5)16-10-29/h7-23,36,41,50,54H,24-27H2,1-6H3,(H2,45,47)(H2,46,55)
InChIKeyUIPVELWOVNVFFT-UHFFFAOYSA-N
MW930.08 g/mol
LogP4.60
Rot. Bonds19

About [2-[[4-(2-amino-4-pyridinyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxy-4,4-dimethylpentyl] carbamate

[2-[[4-(2-amino-4-pyridinyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxy-4,4-dimethylpentyl] carbamate (PubChem CID 135311697) has the molecular formula C44H51N9O10S2 and a molecular weight of 930.08 g/mol. Its IUPAC name is [2-[[4-(2-amino-4-pyridinyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxy-4,4-dimethylpentyl] carbamate.

Molecular Properties

Compound Name[2-[[4-(2-amino-4-pyridinyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxy-4,4-dimethylpentyl] carbamate
PubChem CID135311697
Molecular FormulaC44H51N9O10S2
Molecular Weight930.08 g/mol
Exact Mass929.32
IUPAC Name[2-[[4-(2-amino-4-pyridinyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxy-4,4-dimethylpentyl] carbamate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)NC(COC(N)=O)C(O)C(C)(C)C)ccc(-c3ccnc(N)c3)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C44H51N9O10S2/c1-44(2,3)41(54)36(27-63-43(46)55)50-64(56,57)37-20-19-35(31-21-22-47-38(45)23-31)39(42-48-51-53(49-42)26-30-11-17-34(62-6)18-12-30)40(37)65(58,59)52(24-28-7-13-32(60-4)14-8-28)25-29-9-15-33(61-5)16-10-29/h7-23,36,41,50,54H,24-27H2,1-6H3,(H2,45,47)(H2,46,55)
InChIKeyUIPVELWOVNVFFT-UHFFFAOYSA-N
XLogP4.60
TPSA266.30 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500930.08
LogP ≤ 54.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze [2-[[4-(2-amino-4-pyridinyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxy-4,4-dimethylpentyl] carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-(2-amino-4-pyridinyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxy-4,4-dimethylpentyl] carbamate?
The IUPAC name of [2-[[4-(2-amino-4-pyridinyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxy-4,4-dimethylpentyl] carbamate (CID 135311697) is [2-[[4-(2-amino-4-pyridinyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxy-4,4-dimethylpentyl] carbamate.
What is the SMILES notation for [2-[[4-(2-amino-4-pyridinyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxy-4,4-dimethylpentyl] carbamate?
The canonical SMILES for [2-[[4-(2-amino-4-pyridinyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxy-4,4-dimethylpentyl] carbamate is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)NC(COC(N)=O)C(O)C(C)(C)C)ccc(-c3ccnc(N)c3)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1.
What is the InChIKey of [2-[[4-(2-amino-4-pyridinyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxy-4,4-dimethylpentyl] carbamate?
The InChIKey is UIPVELWOVNVFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H51N9O10S2/c1-44(2,3)41(54)36(27-63-43(46)55)50-64(56,57)37-20-19-35(31-21-22-47-38(45)23-31)39(42-48-51-53(49-42)26-30-11-17-34(62-6)18-12-30)40(37)65(58,59)52(24-28-7-13-32(60-4)14-8-28)25-29-9-15-33(61-5)16-10-29/h7-23,36,41,50,54H,24-27H2,1-6H3,(H2,45,47)(H2,46,55).
What are the key properties of [2-[[4-(2-amino-4-pyridinyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxy-4,4-dimethylpentyl] carbamate?
[2-[[4-(2-amino-4-pyridinyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxy-4,4-dimethylpentyl] carbamate has a molecular weight of 930.08 g/mol, XLogP of 4.60, 19 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(2-amino-4-pyridinyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxy-4,4-dimethylpentyl] carbamate is sourced from PubChem (CID 135311697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).