methyl N-[2-[2-[dimethylsulfamoyl(methyl)amino]ethyl-[[5-[4-[2-[4-[2-[[(2-formamidoacetyl)-propylamino]methyl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl]amino]-2-oxoethyl]carbamate

C37H46N10O7S — CID 134422469

IUPACmethyl N-[2-[2-[dimethylsulfamoyl(methyl)amino]ethyl-[[5-[4-[2-[4-[2-[[(2-formamidoacetyl)-propylamino]methyl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl]amino]-2-oxoethyl]carbamate
SMILESCCCN(Cc1ncc(-c2ccc(C#Cc3ccc(-c4cnc(CN(CCN(C)S(=O)(=O)N(C)C)C(=O)CNC(=O)OC)[nH]4)cc3)cc2)[nH]1)C(=O)CNC=O
InChIInChI=1S/C37H46N10O7S/c1-6-17-46(35(49)22-38-26-48)24-33-39-20-31(42-33)29-13-9-27(10-14-29)7-8-28-11-15-30(16-12-28)32-21-40-34(43-32)25-47(36(50)23-41-37(51)54-5)19-18-45(4)55(52,53)44(2)3/h9-16,20-21,26H,6,17-19,22-25H2,1-5H3,(H,38,48)(H,39,42)(H,40,43)(H,41,51)
InChIKeyKVZLYVKJCFNJSO-UHFFFAOYSA-N
MW774.91 g/mol
LogP1.77
Rot. Bonds18

About methyl N-[2-[2-[dimethylsulfamoyl(methyl)amino]ethyl-[[5-[4-[2-[4-[2-[[(2-formamidoacetyl)-propylamino]methyl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl]amino]-2-oxoethyl]carbamate

methyl N-[2-[2-[dimethylsulfamoyl(methyl)amino]ethyl-[[5-[4-[2-[4-[2-[[(2-formamidoacetyl)-propylamino]methyl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl]amino]-2-oxoethyl]carbamate (PubChem CID 134422469) has the molecular formula C37H46N10O7S and a molecular weight of 774.91 g/mol. Its IUPAC name is methyl N-[2-[2-[dimethylsulfamoyl(methyl)amino]ethyl-[[5-[4-[2-[4-[2-[[(2-formamidoacetyl)-propylamino]methyl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[2-[dimethylsulfamoyl(methyl)amino]ethyl-[[5-[4-[2-[4-[2-[[(2-formamidoacetyl)-propylamino]methyl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl]amino]-2-oxoethyl]carbamate
PubChem CID134422469
Molecular FormulaC37H46N10O7S
Molecular Weight774.91 g/mol
Exact Mass774.33
IUPAC Namemethyl N-[2-[2-[dimethylsulfamoyl(methyl)amino]ethyl-[[5-[4-[2-[4-[2-[[(2-formamidoacetyl)-propylamino]methyl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl]amino]-2-oxoethyl]carbamate
SMILESCCCN(Cc1ncc(-c2ccc(C#Cc3ccc(-c4cnc(CN(CCN(C)S(=O)(=O)N(C)C)C(=O)CNC(=O)OC)[nH]4)cc3)cc2)[nH]1)C(=O)CNC=O
InChIInChI=1S/C37H46N10O7S/c1-6-17-46(35(49)22-38-26-48)24-33-39-20-31(42-33)29-13-9-27(10-14-29)7-8-28-11-15-30(16-12-28)32-21-40-34(43-32)25-47(36(50)23-41-37(51)54-5)19-18-45(4)55(52,53)44(2)3/h9-16,20-21,26H,6,17-19,22-25H2,1-5H3,(H,38,48)(H,39,42)(H,40,43)(H,41,51)
InChIKeyKVZLYVKJCFNJSO-UHFFFAOYSA-N
XLogP1.77
TPSA206.03 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500774.91
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl N-[2-[2-[dimethylsulfamoyl(methyl)amino]ethyl-[[5-[4-[2-[4-[2-[[(2-formamidoacetyl)-propylamino]methyl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl]amino]-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[2-[dimethylsulfamoyl(methyl)amino]ethyl-[[5-[4-[2-[4-[2-[[(2-formamidoacetyl)-propylamino]methyl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl]amino]-2-oxoethyl]carbamate?
The IUPAC name of methyl N-[2-[2-[dimethylsulfamoyl(methyl)amino]ethyl-[[5-[4-[2-[4-[2-[[(2-formamidoacetyl)-propylamino]methyl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl]amino]-2-oxoethyl]carbamate (CID 134422469) is methyl N-[2-[2-[dimethylsulfamoyl(methyl)amino]ethyl-[[5-[4-[2-[4-[2-[[(2-formamidoacetyl)-propylamino]methyl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for methyl N-[2-[2-[dimethylsulfamoyl(methyl)amino]ethyl-[[5-[4-[2-[4-[2-[[(2-formamidoacetyl)-propylamino]methyl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for methyl N-[2-[2-[dimethylsulfamoyl(methyl)amino]ethyl-[[5-[4-[2-[4-[2-[[(2-formamidoacetyl)-propylamino]methyl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl]amino]-2-oxoethyl]carbamate is CCCN(Cc1ncc(-c2ccc(C#Cc3ccc(-c4cnc(CN(CCN(C)S(=O)(=O)N(C)C)C(=O)CNC(=O)OC)[nH]4)cc3)cc2)[nH]1)C(=O)CNC=O.
What is the InChIKey of methyl N-[2-[2-[dimethylsulfamoyl(methyl)amino]ethyl-[[5-[4-[2-[4-[2-[[(2-formamidoacetyl)-propylamino]methyl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl]amino]-2-oxoethyl]carbamate?
The InChIKey is KVZLYVKJCFNJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N10O7S/c1-6-17-46(35(49)22-38-26-48)24-33-39-20-31(42-33)29-13-9-27(10-14-29)7-8-28-11-15-30(16-12-28)32-21-40-34(43-32)25-47(36(50)23-41-37(51)54-5)19-18-45(4)55(52,53)44(2)3/h9-16,20-21,26H,6,17-19,22-25H2,1-5H3,(H,38,48)(H,39,42)(H,40,43)(H,41,51).
What are the key properties of methyl N-[2-[2-[dimethylsulfamoyl(methyl)amino]ethyl-[[5-[4-[2-[4-[2-[[(2-formamidoacetyl)-propylamino]methyl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl]amino]-2-oxoethyl]carbamate?
methyl N-[2-[2-[dimethylsulfamoyl(methyl)amino]ethyl-[[5-[4-[2-[4-[2-[[(2-formamidoacetyl)-propylamino]methyl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl]amino]-2-oxoethyl]carbamate has a molecular weight of 774.91 g/mol, XLogP of 1.77, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[2-[dimethylsulfamoyl(methyl)amino]ethyl-[[5-[4-[2-[4-[2-[[(2-formamidoacetyl)-propylamino]methyl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 134422469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).