methyl 2-[[4-[2-[butanoyl(trityl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate

C48H46N4O6S — CID 139683945

IUPACmethyl 2-[[4-[2-[butanoyl(trityl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate
SMILESCCCC(=O)N(C(c1ccccc1)(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccccc1-c1ccc(CNC2(C(=O)OC)CCCN2C(=O)c2ccncc2)cc1
InChIInChI=1S/C48H46N4O6S/c1-3-16-44(53)52(48(39-17-7-4-8-18-39,40-19-9-5-10-20-40)41-21-11-6-12-22-41)59(56,57)43-24-14-13-23-42(43)37-27-25-36(26-28-37)35-50-47(46(55)58-2)31-15-34-51(47)45(54)38-29-32-49-33-30-38/h4-14,17-30,32-33,50H,3,15-16,31,34-35H2,1-2H3
InChIKeyKVRSKEKNFVVWLS-UHFFFAOYSA-N
MW806.99 g/mol
LogP7.95
Rot. Bonds14

About methyl 2-[[4-[2-[butanoyl(trityl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate

methyl 2-[[4-[2-[butanoyl(trityl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 139683945) has the molecular formula C48H46N4O6S and a molecular weight of 806.99 g/mol. Its IUPAC name is methyl 2-[[4-[2-[butanoyl(trityl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-[2-[butanoyl(trityl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate
PubChem CID139683945
Molecular FormulaC48H46N4O6S
Molecular Weight806.99 g/mol
Exact Mass806.31
IUPAC Namemethyl 2-[[4-[2-[butanoyl(trityl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate
SMILESCCCC(=O)N(C(c1ccccc1)(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccccc1-c1ccc(CNC2(C(=O)OC)CCCN2C(=O)c2ccncc2)cc1
InChIInChI=1S/C48H46N4O6S/c1-3-16-44(53)52(48(39-17-7-4-8-18-39,40-19-9-5-10-20-40)41-21-11-6-12-22-41)59(56,57)43-24-14-13-23-42(43)37-27-25-36(26-28-37)35-50-47(46(55)58-2)31-15-34-51(47)45(54)38-29-32-49-33-30-38/h4-14,17-30,32-33,50H,3,15-16,31,34-35H2,1-2H3
InChIKeyKVRSKEKNFVVWLS-UHFFFAOYSA-N
XLogP7.95
TPSA125.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.99
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[2-[butanoyl(trityl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl 2-[[4-[2-[butanoyl(trityl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate (CID 139683945) is methyl 2-[[4-[2-[butanoyl(trityl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 2-[[4-[2-[butanoyl(trityl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 2-[[4-[2-[butanoyl(trityl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate is CCCC(=O)N(C(c1ccccc1)(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccccc1-c1ccc(CNC2(C(=O)OC)CCCN2C(=O)c2ccncc2)cc1.
What is the InChIKey of methyl 2-[[4-[2-[butanoyl(trityl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is KVRSKEKNFVVWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H46N4O6S/c1-3-16-44(53)52(48(39-17-7-4-8-18-39,40-19-9-5-10-20-40)41-21-11-6-12-22-41)59(56,57)43-24-14-13-23-42(43)37-27-25-36(26-28-37)35-50-47(46(55)58-2)31-15-34-51(47)45(54)38-29-32-49-33-30-38/h4-14,17-30,32-33,50H,3,15-16,31,34-35H2,1-2H3.
What are the key properties of methyl 2-[[4-[2-[butanoyl(trityl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate?
methyl 2-[[4-[2-[butanoyl(trityl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 806.99 g/mol, XLogP of 7.95, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[2-[butanoyl(trityl)sulfamoyl]phenyl]phenyl]methylamino]-1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 139683945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).