N-[2-[2-[2-[2-[2-[2-[2-(7-azidoheptanoylamino)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

C44H59F2N9O11S — CID 166177150

IUPACN-[2-[2-[2-[2-[2-[2-[2-(7-azidoheptanoylamino)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)CCCCCCN=[N+]=[N-])c(CS(C)(=O)=O)cc1-2
InChIInChI=1S/C44H59F2N9O11S/c1-54-29-36-35-23-31(30-67(2,59)60)34(25-38(35)55(42-37(46)24-33(45)27-51-42)28-32-26-50-41(40(32)36)44(54)58)43(57)49-10-12-62-14-16-64-18-20-66-22-21-65-19-17-63-15-13-61-11-9-48-39(56)7-5-3-4-6-8-52-53-47/h23-27,29,50H,3-22,28,30H2,1-2H3,(H,48,56)(H,49,57)
InChIKeyKBJWFMXVJSKWAF-UHFFFAOYSA-N
MW960.07 g/mol
LogP4.61
Rot. Bonds32

About N-[2-[2-[2-[2-[2-[2-[2-(7-azidoheptanoylamino)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-(7-azidoheptanoylamino)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 166177150) has the molecular formula C44H59F2N9O11S and a molecular weight of 960.07 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[2-[2-[2-(7-azidoheptanoylamino)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-(7-azidoheptanoylamino)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 CID166177150
Molecular FormulaC44H59F2N9O11S
Molecular Weight960.07 g/mol
Exact Mass959.40
IUPAC NameN-[2-[2-[2-[2-[2-[2-[2-(7-azidoheptanoylamino)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)CCCCCCN=[N+]=[N-])c(CS(C)(=O)=O)cc1-2
InChIInChI=1S/C44H59F2N9O11S/c1-54-29-36-35-23-31(30-67(2,59)60)34(25-38(35)55(42-37(46)24-33(45)27-51-42)28-32-26-50-41(40(32)36)44(54)58)43(57)49-10-12-62-14-16-64-18-20-66-22-21-65-19-17-63-15-13-61-11-9-48-39(56)7-5-3-4-6-8-52-53-47/h23-27,29,50H,3-22,28,30H2,1-2H3,(H,48,56)(H,49,57)
InChIKeyKBJWFMXVJSKWAF-UHFFFAOYSA-N
XLogP4.61
TPSA250.40 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds32
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500960.07
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[2-[2-[2-(7-azidoheptanoylamino)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-(7-azidoheptanoylamino)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 166177150) is N-[2-[2-[2-[2-[2-[2-[2-(7-azidoheptanoylamino)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-(7-azidoheptanoylamino)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-(7-azidoheptanoylamino)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)CCCCCCN=[N+]=[N-])c(CS(C)(=O)=O)cc1-2.
What is the InChIKey of N-[2-[2-[2-[2-[2-[2-[2-(7-azidoheptanoylamino)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 KBJWFMXVJSKWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H59F2N9O11S/c1-54-29-36-35-23-31(30-67(2,59)60)34(25-38(35)55(42-37(46)24-33(45)27-51-42)28-32-26-50-41(40(32)36)44(54)58)43(57)49-10-12-62-14-16-64-18-20-66-22-21-65-19-17-63-15-13-61-11-9-48-39(56)7-5-3-4-6-8-52-53-47/h23-27,29,50H,3-22,28,30H2,1-2H3,(H,48,56)(H,49,57).
What are the key properties of N-[2-[2-[2-[2-[2-[2-[2-(7-azidoheptanoylamino)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-(7-azidoheptanoylamino)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 960.07 g/mol, XLogP of 4.61, 32 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[2-[2-[2-[2-(7-azidoheptanoylamino)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 166177150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).