methyl 2-[[4-[4-[2-(phenylmethoxycarbonylamino)ethylsulfamoyl]phenyl]phenyl]sulfonylamino]-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propanoate

C59H57N9O9S2 — CID 20748150

IUPACmethyl 2-[[4-[4-[2-(phenylmethoxycarbonylamino)ethylsulfamoyl]phenyl]phenyl]sulfonylamino]-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propanoate
SMILESCOC(=O)C(CNC(=O)c1ccc2c(cnn2CCCNc2nccn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1)NS(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)NCCNC(=O)OCc3ccccc3)cc2)cc1
InChIInChI=1S/C59H57N9O9S2/c1-76-56(70)53(66-79(74,75)52-30-25-45(26-31-52)44-23-28-51(29-24-44)78(72,73)65-35-34-62-58(71)77-42-43-15-6-2-7-16-43)41-63-55(69)46-27-32-54-47(39-46)40-64-68(54)37-14-33-60-57-61-36-38-67(57)59(48-17-8-3-9-18-48,49-19-10-4-11-20-49)50-21-12-5-13-22-50/h2-13,15-32,36,38-40,53,65-66H,14,33-35,37,41-42H2,1H3,(H,60,61)(H,62,71)(H,63,69)
InChIKeyHKDNDPKENOAVKK-UHFFFAOYSA-N
MW1100.29 g/mol
LogP7.70
Rot. Bonds24

About methyl 2-[[4-[4-[2-(phenylmethoxycarbonylamino)ethylsulfamoyl]phenyl]phenyl]sulfonylamino]-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propanoate

methyl 2-[[4-[4-[2-(phenylmethoxycarbonylamino)ethylsulfamoyl]phenyl]phenyl]sulfonylamino]-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propanoate (PubChem CID 20748150) has the molecular formula C59H57N9O9S2 and a molecular weight of 1100.29 g/mol. Its IUPAC name is methyl 2-[[4-[4-[2-(phenylmethoxycarbonylamino)ethylsulfamoyl]phenyl]phenyl]sulfonylamino]-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[4-[4-[2-(phenylmethoxycarbonylamino)ethylsulfamoyl]phenyl]phenyl]sulfonylamino]-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propanoate
PubChem CID20748150
Molecular FormulaC59H57N9O9S2
Molecular Weight1100.29 g/mol
Exact Mass1099.37
IUPAC Namemethyl 2-[[4-[4-[2-(phenylmethoxycarbonylamino)ethylsulfamoyl]phenyl]phenyl]sulfonylamino]-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propanoate
SMILESCOC(=O)C(CNC(=O)c1ccc2c(cnn2CCCNc2nccn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1)NS(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)NCCNC(=O)OCc3ccccc3)cc2)cc1
InChIInChI=1S/C59H57N9O9S2/c1-76-56(70)53(66-79(74,75)52-30-25-45(26-31-52)44-23-28-51(29-24-44)78(72,73)65-35-34-62-58(71)77-42-43-15-6-2-7-16-43)41-63-55(69)46-27-32-54-47(39-46)40-64-68(54)37-14-33-60-57-61-36-38-67(57)59(48-17-8-3-9-18-48,49-19-10-4-11-20-49)50-21-12-5-13-22-50/h2-13,15-32,36,38-40,53,65-66H,14,33-35,37,41-42H2,1H3,(H,60,61)(H,62,71)(H,63,69)
InChIKeyHKDNDPKENOAVKK-UHFFFAOYSA-N
XLogP7.70
TPSA233.74 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001100.29
LogP ≤ 57.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze methyl 2-[[4-[4-[2-(phenylmethoxycarbonylamino)ethylsulfamoyl]phenyl]phenyl]sulfonylamino]-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[4-[2-(phenylmethoxycarbonylamino)ethylsulfamoyl]phenyl]phenyl]sulfonylamino]-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propanoate?
The IUPAC name of methyl 2-[[4-[4-[2-(phenylmethoxycarbonylamino)ethylsulfamoyl]phenyl]phenyl]sulfonylamino]-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propanoate (CID 20748150) is methyl 2-[[4-[4-[2-(phenylmethoxycarbonylamino)ethylsulfamoyl]phenyl]phenyl]sulfonylamino]-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 2-[[4-[4-[2-(phenylmethoxycarbonylamino)ethylsulfamoyl]phenyl]phenyl]sulfonylamino]-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propanoate?
The canonical SMILES for methyl 2-[[4-[4-[2-(phenylmethoxycarbonylamino)ethylsulfamoyl]phenyl]phenyl]sulfonylamino]-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propanoate is COC(=O)C(CNC(=O)c1ccc2c(cnn2CCCNc2nccn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1)NS(=O)(=O)c1ccc(-c2ccc(S(=O)(=O)NCCNC(=O)OCc3ccccc3)cc2)cc1.
What is the InChIKey of methyl 2-[[4-[4-[2-(phenylmethoxycarbonylamino)ethylsulfamoyl]phenyl]phenyl]sulfonylamino]-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propanoate?
The InChIKey is HKDNDPKENOAVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H57N9O9S2/c1-76-56(70)53(66-79(74,75)52-30-25-45(26-31-52)44-23-28-51(29-24-44)78(72,73)65-35-34-62-58(71)77-42-43-15-6-2-7-16-43)41-63-55(69)46-27-32-54-47(39-46)40-64-68(54)37-14-33-60-57-61-36-38-67(57)59(48-17-8-3-9-18-48,49-19-10-4-11-20-49)50-21-12-5-13-22-50/h2-13,15-32,36,38-40,53,65-66H,14,33-35,37,41-42H2,1H3,(H,60,61)(H,62,71)(H,63,69).
What are the key properties of methyl 2-[[4-[4-[2-(phenylmethoxycarbonylamino)ethylsulfamoyl]phenyl]phenyl]sulfonylamino]-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propanoate?
methyl 2-[[4-[4-[2-(phenylmethoxycarbonylamino)ethylsulfamoyl]phenyl]phenyl]sulfonylamino]-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propanoate has a molecular weight of 1100.29 g/mol, XLogP of 7.70, 24 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[4-[2-(phenylmethoxycarbonylamino)ethylsulfamoyl]phenyl]phenyl]sulfonylamino]-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propanoate is sourced from PubChem (CID 20748150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).