N-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxamide

C47H65F2N9O15S — CID 166177151

IUPACN-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxamide
SMILESCn1cc2c3c(c[nH]c3c1=O)CN(c1ncc(F)cc1F)c1cc(C(=O)NCCOCCOCCOCCOCCOCCOCCNC(=O)COCCOCCOCCOCCN=[N+]=[N-])c(CS(C)(=O)=O)cc1-2
InChIInChI=1S/C47H65F2N9O15S/c1-57-31-39-38-25-34(33-74(2,62)63)37(27-41(38)58(45-40(49)26-36(48)29-54-45)30-35-28-53-44(43(35)39)47(57)61)46(60)52-4-7-65-10-13-68-16-18-71-20-19-70-17-15-67-12-9-64-6-3-51-42(59)32-73-24-23-72-22-21-69-14-11-66-8-5-55-56-50/h25-29,31,53H,3-24,30,32-33H2,1-2H3,(H,51,59)(H,52,60)
InChIKeyBJJZECBPANOUMM-UHFFFAOYSA-N
MW1066.15 g/mol
LogP2.73
Rot. Bonds39

About N-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxamide

N-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxamide (PubChem CID 166177151) has the molecular formula C47H65F2N9O15S and a molecular weight of 1066.15 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxamide.

Molecular Properties

Compound NameN-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxamide
PubChem CID166177151
Molecular FormulaC47H65F2N9O15S
Molecular Weight1066.15 g/mol
Exact Mass1065.43
IUPAC NameN-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxamide
SMILESCn1cc2c3c(c[nH]c3c1=O)CN(c1ncc(F)cc1F)c1cc(C(=O)NCCOCCOCCOCCOCCOCCOCCNC(=O)COCCOCCOCCOCCN=[N+]=[N-])c(CS(C)(=O)=O)cc1-2
InChIInChI=1S/C47H65F2N9O15S/c1-57-31-39-38-25-34(33-74(2,62)63)37(27-41(38)58(45-40(49)26-36(48)29-54-45)30-35-28-53-44(43(35)39)47(57)61)46(60)52-4-7-65-10-13-68-16-18-71-20-19-70-17-15-67-12-9-64-6-3-51-42(59)32-73-24-23-72-22-21-69-14-11-66-8-5-55-56-50/h25-29,31,53H,3-24,30,32-33H2,1-2H3,(H,51,59)(H,52,60)
InChIKeyBJJZECBPANOUMM-UHFFFAOYSA-N
XLogP2.73
TPSA287.32 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds39
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001066.15
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze N-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxamide?
The IUPAC name of N-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxamide (CID 166177151) is N-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxamide.
What is the SMILES notation for N-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxamide?
The canonical SMILES for N-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxamide is Cn1cc2c3c(c[nH]c3c1=O)CN(c1ncc(F)cc1F)c1cc(C(=O)NCCOCCOCCOCCOCCOCCOCCNC(=O)COCCOCCOCCOCCN=[N+]=[N-])c(CS(C)(=O)=O)cc1-2.
What is the InChIKey of N-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxamide?
The InChIKey is BJJZECBPANOUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H65F2N9O15S/c1-57-31-39-38-25-34(33-74(2,62)63)37(27-41(38)58(45-40(49)26-36(48)29-54-45)30-35-28-53-44(43(35)39)47(57)61)46(60)52-4-7-65-10-13-68-16-18-71-20-19-70-17-15-67-12-9-64-6-3-51-42(59)32-73-24-23-72-22-21-69-14-11-66-8-5-55-56-50/h25-29,31,53H,3-24,30,32-33H2,1-2H3,(H,51,59)(H,52,60).
What are the key properties of N-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxamide?
N-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxamide has a molecular weight of 1066.15 g/mol, XLogP of 2.73, 39 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-8-(3,5-difluoro-2-pyridinyl)-15-methyl-4-(methylsulfonylmethyl)-14-oxo-8,12,15-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2(7),3,5,10,13(17)-hexaene-5-carboxamide is sourced from PubChem (CID 166177151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).