3-amino-N-[4-[4-[4-[5-amino-6-[[4-(2-methylpropanoylsulfamoyl)phenyl]carbamoyl]pyrazin-2-yl]phenyl]butanoylsulfamoyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide

C43H42N10O8S2 — CID 156817300

IUPAC3-amino-N-[4-[4-[4-[5-amino-6-[[4-(2-methylpropanoylsulfamoyl)phenyl]carbamoyl]pyrazin-2-yl]phenyl]butanoylsulfamoyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide
SMILESCc1ccc(-c2cnc(N)c(C(=O)Nc3ccc(S(=O)(=O)NC(=O)CCCc4ccc(-c5cnc(N)c(C(=O)Nc6ccc(S(=O)(=O)NC(=O)C(C)C)cc6)n5)cc4)cc3)n2)cc1
InChIInChI=1S/C43H42N10O8S2/c1-25(2)41(55)53-63(60,61)33-21-17-31(18-22-33)49-43(57)38-40(45)47-24-35(51-38)29-13-9-27(10-14-29)5-4-6-36(54)52-62(58,59)32-19-15-30(16-20-32)48-42(56)37-39(44)46-23-34(50-37)28-11-7-26(3)8-12-28/h7-25H,4-6H2,1-3H3,(H2,44,46)(H2,45,47)(H,48,56)(H,49,57)(H,52,54)(H,53,55)
InChIKeyZVYWLFASSPIWNT-UHFFFAOYSA-N
MW891.00 g/mol
LogP4.87
Rot. Bonds15

About 3-amino-N-[4-[4-[4-[5-amino-6-[[4-(2-methylpropanoylsulfamoyl)phenyl]carbamoyl]pyrazin-2-yl]phenyl]butanoylsulfamoyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide

3-amino-N-[4-[4-[4-[5-amino-6-[[4-(2-methylpropanoylsulfamoyl)phenyl]carbamoyl]pyrazin-2-yl]phenyl]butanoylsulfamoyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide (PubChem CID 156817300) has the molecular formula C43H42N10O8S2 and a molecular weight of 891.00 g/mol. Its IUPAC name is 3-amino-N-[4-[4-[4-[5-amino-6-[[4-(2-methylpropanoylsulfamoyl)phenyl]carbamoyl]pyrazin-2-yl]phenyl]butanoylsulfamoyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[4-[4-[4-[5-amino-6-[[4-(2-methylpropanoylsulfamoyl)phenyl]carbamoyl]pyrazin-2-yl]phenyl]butanoylsulfamoyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide
PubChem CID156817300
Molecular FormulaC43H42N10O8S2
Molecular Weight891.00 g/mol
Exact Mass890.26
IUPAC Name3-amino-N-[4-[4-[4-[5-amino-6-[[4-(2-methylpropanoylsulfamoyl)phenyl]carbamoyl]pyrazin-2-yl]phenyl]butanoylsulfamoyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide
SMILESCc1ccc(-c2cnc(N)c(C(=O)Nc3ccc(S(=O)(=O)NC(=O)CCCc4ccc(-c5cnc(N)c(C(=O)Nc6ccc(S(=O)(=O)NC(=O)C(C)C)cc6)n5)cc4)cc3)n2)cc1
InChIInChI=1S/C43H42N10O8S2/c1-25(2)41(55)53-63(60,61)33-21-17-31(18-22-33)49-43(57)38-40(45)47-24-35(51-38)29-13-9-27(10-14-29)5-4-6-36(54)52-62(58,59)32-19-15-30(16-20-32)48-42(56)37-39(44)46-23-34(50-37)28-11-7-26(3)8-12-28/h7-25H,4-6H2,1-3H3,(H2,44,46)(H2,45,47)(H,48,56)(H,49,57)(H,52,54)(H,53,55)
InChIKeyZVYWLFASSPIWNT-UHFFFAOYSA-N
XLogP4.87
TPSA288.28 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500891.00
LogP ≤ 54.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze 3-amino-N-[4-[4-[4-[5-amino-6-[[4-(2-methylpropanoylsulfamoyl)phenyl]carbamoyl]pyrazin-2-yl]phenyl]butanoylsulfamoyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-[4-[4-[5-amino-6-[[4-(2-methylpropanoylsulfamoyl)phenyl]carbamoyl]pyrazin-2-yl]phenyl]butanoylsulfamoyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[4-[4-[4-[5-amino-6-[[4-(2-methylpropanoylsulfamoyl)phenyl]carbamoyl]pyrazin-2-yl]phenyl]butanoylsulfamoyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide (CID 156817300) is 3-amino-N-[4-[4-[4-[5-amino-6-[[4-(2-methylpropanoylsulfamoyl)phenyl]carbamoyl]pyrazin-2-yl]phenyl]butanoylsulfamoyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[4-[4-[4-[5-amino-6-[[4-(2-methylpropanoylsulfamoyl)phenyl]carbamoyl]pyrazin-2-yl]phenyl]butanoylsulfamoyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[4-[4-[4-[5-amino-6-[[4-(2-methylpropanoylsulfamoyl)phenyl]carbamoyl]pyrazin-2-yl]phenyl]butanoylsulfamoyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide is Cc1ccc(-c2cnc(N)c(C(=O)Nc3ccc(S(=O)(=O)NC(=O)CCCc4ccc(-c5cnc(N)c(C(=O)Nc6ccc(S(=O)(=O)NC(=O)C(C)C)cc6)n5)cc4)cc3)n2)cc1.
What is the InChIKey of 3-amino-N-[4-[4-[4-[5-amino-6-[[4-(2-methylpropanoylsulfamoyl)phenyl]carbamoyl]pyrazin-2-yl]phenyl]butanoylsulfamoyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide?
The InChIKey is ZVYWLFASSPIWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H42N10O8S2/c1-25(2)41(55)53-63(60,61)33-21-17-31(18-22-33)49-43(57)38-40(45)47-24-35(51-38)29-13-9-27(10-14-29)5-4-6-36(54)52-62(58,59)32-19-15-30(16-20-32)48-42(56)37-39(44)46-23-34(50-37)28-11-7-26(3)8-12-28/h7-25H,4-6H2,1-3H3,(H2,44,46)(H2,45,47)(H,48,56)(H,49,57)(H,52,54)(H,53,55).
What are the key properties of 3-amino-N-[4-[4-[4-[5-amino-6-[[4-(2-methylpropanoylsulfamoyl)phenyl]carbamoyl]pyrazin-2-yl]phenyl]butanoylsulfamoyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide?
3-amino-N-[4-[4-[4-[5-amino-6-[[4-(2-methylpropanoylsulfamoyl)phenyl]carbamoyl]pyrazin-2-yl]phenyl]butanoylsulfamoyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide has a molecular weight of 891.00 g/mol, XLogP of 4.87, 15 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-[4-[4-[5-amino-6-[[4-(2-methylpropanoylsulfamoyl)phenyl]carbamoyl]pyrazin-2-yl]phenyl]butanoylsulfamoyl]phenyl]-6-(4-methylphenyl)pyrazine-2-carboxamide is sourced from PubChem (CID 156817300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).