methyl 2-[[2,6-dimethyl-4-[4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butoxy]phenyl]sulfonylamino]-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propanoate

C59H63N9O9S — CID 20748141

IUPACmethyl 2-[[2,6-dimethyl-4-[4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butoxy]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)c1c(C)cc(OCCCC(=O)NCCNC(=O)OCc2ccccc2)cc1C
InChIInChI=1S/C59H63N9O9S/c1-42-36-50(76-35-16-26-53(69)60-30-31-63-58(72)77-41-44-18-8-4-9-19-44)37-43(2)54(42)78(73,74)66-51(56(71)75-3)40-64-55(70)45-27-28-52-46(38-45)39-65-68(52)33-17-29-61-57-62-32-34-67(57)59(47-20-10-5-11-21-47,48-22-12-6-13-23-48)49-24-14-7-15-25-49/h4-15,18-25,27-28,32,34,36-39,51,66H,16-17,26,29-31,33,35,40-41H2,1-3H3,(H,60,69)(H,61,62)(H,63,72)(H,64,70)
InChIKeyLDSFZZXSKSYTDV-UHFFFAOYSA-N
MW1074.27 g/mol
LogP7.64
Rot. Bonds26

About methyl 2-[[2,6-dimethyl-4-[4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butoxy]phenyl]sulfonylamino]-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propanoate

methyl 2-[[2,6-dimethyl-4-[4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butoxy]phenyl]sulfonylamino]-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propanoate (PubChem CID 20748141) has the molecular formula C59H63N9O9S and a molecular weight of 1074.27 g/mol. Its IUPAC name is methyl 2-[[2,6-dimethyl-4-[4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butoxy]phenyl]sulfonylamino]-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[2,6-dimethyl-4-[4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butoxy]phenyl]sulfonylamino]-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propanoate
PubChem CID20748141
Molecular FormulaC59H63N9O9S
Molecular Weight1074.27 g/mol
Exact Mass1073.45
IUPAC Namemethyl 2-[[2,6-dimethyl-4-[4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butoxy]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)c1c(C)cc(OCCCC(=O)NCCNC(=O)OCc2ccccc2)cc1C
InChIInChI=1S/C59H63N9O9S/c1-42-36-50(76-35-16-26-53(69)60-30-31-63-58(72)77-41-44-18-8-4-9-19-44)37-43(2)54(42)78(73,74)66-51(56(71)75-3)40-64-55(70)45-27-28-52-46(38-45)39-65-68(52)33-17-29-61-57-62-32-34-67(57)59(47-20-10-5-11-21-47,48-22-12-6-13-23-48)49-24-14-7-15-25-49/h4-15,18-25,27-28,32,34,36-39,51,66H,16-17,26,29-31,33,35,40-41H2,1-3H3,(H,60,69)(H,61,62)(H,63,72)(H,64,70)
InChIKeyLDSFZZXSKSYTDV-UHFFFAOYSA-N
XLogP7.64
TPSA225.90 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001074.27
LogP ≤ 57.64
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-[[2,6-dimethyl-4-[4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butoxy]phenyl]sulfonylamino]-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2,6-dimethyl-4-[4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butoxy]phenyl]sulfonylamino]-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propanoate?
The IUPAC name of methyl 2-[[2,6-dimethyl-4-[4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butoxy]phenyl]sulfonylamino]-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propanoate (CID 20748141) is methyl 2-[[2,6-dimethyl-4-[4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butoxy]phenyl]sulfonylamino]-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 2-[[2,6-dimethyl-4-[4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butoxy]phenyl]sulfonylamino]-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propanoate?
The canonical SMILES for methyl 2-[[2,6-dimethyl-4-[4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butoxy]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)c1c(C)cc(OCCCC(=O)NCCNC(=O)OCc2ccccc2)cc1C.
What is the InChIKey of methyl 2-[[2,6-dimethyl-4-[4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butoxy]phenyl]sulfonylamino]-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propanoate?
The InChIKey is LDSFZZXSKSYTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H63N9O9S/c1-42-36-50(76-35-16-26-53(69)60-30-31-63-58(72)77-41-44-18-8-4-9-19-44)37-43(2)54(42)78(73,74)66-51(56(71)75-3)40-64-55(70)45-27-28-52-46(38-45)39-65-68(52)33-17-29-61-57-62-32-34-67(57)59(47-20-10-5-11-21-47,48-22-12-6-13-23-48)49-24-14-7-15-25-49/h4-15,18-25,27-28,32,34,36-39,51,66H,16-17,26,29-31,33,35,40-41H2,1-3H3,(H,60,69)(H,61,62)(H,63,72)(H,64,70).
What are the key properties of methyl 2-[[2,6-dimethyl-4-[4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butoxy]phenyl]sulfonylamino]-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propanoate?
methyl 2-[[2,6-dimethyl-4-[4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butoxy]phenyl]sulfonylamino]-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propanoate has a molecular weight of 1074.27 g/mol, XLogP of 7.64, 26 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2,6-dimethyl-4-[4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butoxy]phenyl]sulfonylamino]-3-[[1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carbonyl]amino]propanoate is sourced from PubChem (CID 20748141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).