N-(2-aminoethyl)-1,4-diazabicyclo[2.2.2]octane-2-carboxamide;1-O-butyl 5-O-[3-[2-(1,4-diazabicyclo[2.2.2]octane-2-carbonylamino)ethylamino]-2-hydroxypropyl] 4-chloro-2,4-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]pentanedioate;1-O-butyl 5-O-(oxiran-2-ylmethyl) 4-chloro-2,4-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]pentanedioate

C62H98Cl2N8O16S2 — CID 161279809

IUPACN-(2-aminoethyl)-1,4-diazabicyclo[2.2.2]octane-2-carboxamide;1-O-butyl 5-O-[3-[2-(1,4-diazabicyclo[2.2.2]octane-2-carbonylamino)ethylamino]-2-hydroxypropyl] 4-chloro-2,4-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]pentanedioate;1-O-butyl 5-O-(oxiran-2-ylmethyl) 4-chloro-2,4-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]pentanedioate
SMILESCCCCOC(=O)C(C)(CC(C)(Cl)C(=O)OCC(O)CNCCNC(=O)C1CN2CCN1CC2)CS(=O)(=O)c1ccc(C)cc1.CCCCOC(=O)C(C)(CC(C)(Cl)C(=O)OCC1CO1)CS(=O)(=O)c1ccc(C)cc1.NCCNC(=O)C1CN2CCN1CC2
InChIInChI=1S/C31H49ClN4O8S.C22H31ClO7S.C9H18N4O/c1-5-6-17-43-28(39)30(3,22-45(41,42)25-9-7-23(2)8-10-25)21-31(4,32)29(40)44-20-24(37)18-33-11-12-34-27(38)26-19-35-13-15-36(26)16-14-35;1-5-6-11-28-19(24)21(3,14-22(4,23)20(25)30-13-17-12-29-17)15-31(26,27)18-9-7-16(2)8-10-18;10-1-2-11-9(14)8-7-12-3-5-13(8)6-4-12/h7-10,24,26,33,37H,5-6,11-22H2,1-4H3,(H,34,38);7-10,17H,5-6,11-15H2,1-4H3;8H,1-7,10H2,(H,11,14)
InChIKeyVEXUMGLJLBUJNP-UHFFFAOYSA-N
MW1346.55 g/mol
LogP2.62
Rot. Bonds33

About N-(2-aminoethyl)-1,4-diazabicyclo[2.2.2]octane-2-carboxamide;1-O-butyl 5-O-[3-[2-(1,4-diazabicyclo[2.2.2]octane-2-carbonylamino)ethylamino]-2-hydroxypropyl] 4-chloro-2,4-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]pentanedioate;1-O-butyl 5-O-(oxiran-2-ylmethyl) 4-chloro-2,4-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]pentanedioate

N-(2-aminoethyl)-1,4-diazabicyclo[2.2.2]octane-2-carboxamide;1-O-butyl 5-O-[3-[2-(1,4-diazabicyclo[2.2.2]octane-2-carbonylamino)ethylamino]-2-hydroxypropyl] 4-chloro-2,4-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]pentanedioate;1-O-butyl 5-O-(oxiran-2-ylmethyl) 4-chloro-2,4-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]pentanedioate (PubChem CID 161279809) has the molecular formula C62H98Cl2N8O16S2 and a molecular weight of 1346.55 g/mol. Its IUPAC name is N-(2-aminoethyl)-1,4-diazabicyclo[2.2.2]octane-2-carboxamide;1-O-butyl 5-O-[3-[2-(1,4-diazabicyclo[2.2.2]octane-2-carbonylamino)ethylamino]-2-hydroxypropyl] 4-chloro-2,4-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]pentanedioate;1-O-butyl 5-O-(oxiran-2-ylmethyl) 4-chloro-2,4-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]pentanedioate.

Molecular Properties

Compound NameN-(2-aminoethyl)-1,4-diazabicyclo[2.2.2]octane-2-carboxamide;1-O-butyl 5-O-[3-[2-(1,4-diazabicyclo[2.2.2]octane-2-carbonylamino)ethylamino]-2-hydroxypropyl] 4-chloro-2,4-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]pentanedioate;1-O-butyl 5-O-(oxiran-2-ylmethyl) 4-chloro-2,4-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]pentanedioate
PubChem CID161279809
Molecular FormulaC62H98Cl2N8O16S2
Molecular Weight1346.55 g/mol
Exact Mass1344.59
IUPAC NameN-(2-aminoethyl)-1,4-diazabicyclo[2.2.2]octane-2-carboxamide;1-O-butyl 5-O-[3-[2-(1,4-diazabicyclo[2.2.2]octane-2-carbonylamino)ethylamino]-2-hydroxypropyl] 4-chloro-2,4-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]pentanedioate;1-O-butyl 5-O-(oxiran-2-ylmethyl) 4-chloro-2,4-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]pentanedioate
SMILESCCCCOC(=O)C(C)(CC(C)(Cl)C(=O)OCC(O)CNCCNC(=O)C1CN2CCN1CC2)CS(=O)(=O)c1ccc(C)cc1.CCCCOC(=O)C(C)(CC(C)(Cl)C(=O)OCC1CO1)CS(=O)(=O)c1ccc(C)cc1.NCCNC(=O)C1CN2CCN1CC2
InChIInChI=1S/C31H49ClN4O8S.C22H31ClO7S.C9H18N4O/c1-5-6-17-43-28(39)30(3,22-45(41,42)25-9-7-23(2)8-10-25)21-31(4,32)29(40)44-20-24(37)18-33-11-12-34-27(38)26-19-35-13-15-36(26)16-14-35;1-5-6-11-28-19(24)21(3,14-22(4,23)20(25)30-13-17-12-29-17)15-31(26,27)18-9-7-16(2)8-10-18;10-1-2-11-9(14)8-7-12-3-5-13(8)6-4-12/h7-10,24,26,33,37H,5-6,11-22H2,1-4H3,(H,34,38);7-10,17H,5-6,11-15H2,1-4H3;8H,1-7,10H2,(H,11,14)
InChIKeyVEXUMGLJLBUJNP-UHFFFAOYSA-N
XLogP2.62
TPSA315.45 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds33
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001346.55
LogP ≤ 52.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze N-(2-aminoethyl)-1,4-diazabicyclo[2.2.2]octane-2-carboxamide;1-O-butyl 5-O-[3-[2-(1,4-diazabicyclo[2.2.2]octane-2-carbonylamino)ethylamino]-2-hydroxypropyl] 4-chloro-2,4-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]pentanedioate;1-O-butyl 5-O-(oxiran-2-ylmethyl) 4-chloro-2,4-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]pentanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-1,4-diazabicyclo[2.2.2]octane-2-carboxamide;1-O-butyl 5-O-[3-[2-(1,4-diazabicyclo[2.2.2]octane-2-carbonylamino)ethylamino]-2-hydroxypropyl] 4-chloro-2,4-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]pentanedioate;1-O-butyl 5-O-(oxiran-2-ylmethyl) 4-chloro-2,4-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]pentanedioate?
The IUPAC name of N-(2-aminoethyl)-1,4-diazabicyclo[2.2.2]octane-2-carboxamide;1-O-butyl 5-O-[3-[2-(1,4-diazabicyclo[2.2.2]octane-2-carbonylamino)ethylamino]-2-hydroxypropyl] 4-chloro-2,4-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]pentanedioate;1-O-butyl 5-O-(oxiran-2-ylmethyl) 4-chloro-2,4-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]pentanedioate (CID 161279809) is N-(2-aminoethyl)-1,4-diazabicyclo[2.2.2]octane-2-carboxamide;1-O-butyl 5-O-[3-[2-(1,4-diazabicyclo[2.2.2]octane-2-carbonylamino)ethylamino]-2-hydroxypropyl] 4-chloro-2,4-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]pentanedioate;1-O-butyl 5-O-(oxiran-2-ylmethyl) 4-chloro-2,4-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]pentanedioate.
What is the SMILES notation for N-(2-aminoethyl)-1,4-diazabicyclo[2.2.2]octane-2-carboxamide;1-O-butyl 5-O-[3-[2-(1,4-diazabicyclo[2.2.2]octane-2-carbonylamino)ethylamino]-2-hydroxypropyl] 4-chloro-2,4-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]pentanedioate;1-O-butyl 5-O-(oxiran-2-ylmethyl) 4-chloro-2,4-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]pentanedioate?
The canonical SMILES for N-(2-aminoethyl)-1,4-diazabicyclo[2.2.2]octane-2-carboxamide;1-O-butyl 5-O-[3-[2-(1,4-diazabicyclo[2.2.2]octane-2-carbonylamino)ethylamino]-2-hydroxypropyl] 4-chloro-2,4-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]pentanedioate;1-O-butyl 5-O-(oxiran-2-ylmethyl) 4-chloro-2,4-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]pentanedioate is CCCCOC(=O)C(C)(CC(C)(Cl)C(=O)OCC(O)CNCCNC(=O)C1CN2CCN1CC2)CS(=O)(=O)c1ccc(C)cc1.CCCCOC(=O)C(C)(CC(C)(Cl)C(=O)OCC1CO1)CS(=O)(=O)c1ccc(C)cc1.NCCNC(=O)C1CN2CCN1CC2.
What is the InChIKey of N-(2-aminoethyl)-1,4-diazabicyclo[2.2.2]octane-2-carboxamide;1-O-butyl 5-O-[3-[2-(1,4-diazabicyclo[2.2.2]octane-2-carbonylamino)ethylamino]-2-hydroxypropyl] 4-chloro-2,4-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]pentanedioate;1-O-butyl 5-O-(oxiran-2-ylmethyl) 4-chloro-2,4-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]pentanedioate?
The InChIKey is VEXUMGLJLBUJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49ClN4O8S.C22H31ClO7S.C9H18N4O/c1-5-6-17-43-28(39)30(3,22-45(41,42)25-9-7-23(2)8-10-25)21-31(4,32)29(40)44-20-24(37)18-33-11-12-34-27(38)26-19-35-13-15-36(26)16-14-35;1-5-6-11-28-19(24)21(3,14-22(4,23)20(25)30-13-17-12-29-17)15-31(26,27)18-9-7-16(2)8-10-18;10-1-2-11-9(14)8-7-12-3-5-13(8)6-4-12/h7-10,24,26,33,37H,5-6,11-22H2,1-4H3,(H,34,38);7-10,17H,5-6,11-15H2,1-4H3;8H,1-7,10H2,(H,11,14).
What are the key properties of N-(2-aminoethyl)-1,4-diazabicyclo[2.2.2]octane-2-carboxamide;1-O-butyl 5-O-[3-[2-(1,4-diazabicyclo[2.2.2]octane-2-carbonylamino)ethylamino]-2-hydroxypropyl] 4-chloro-2,4-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]pentanedioate;1-O-butyl 5-O-(oxiran-2-ylmethyl) 4-chloro-2,4-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]pentanedioate?
N-(2-aminoethyl)-1,4-diazabicyclo[2.2.2]octane-2-carboxamide;1-O-butyl 5-O-[3-[2-(1,4-diazabicyclo[2.2.2]octane-2-carbonylamino)ethylamino]-2-hydroxypropyl] 4-chloro-2,4-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]pentanedioate;1-O-butyl 5-O-(oxiran-2-ylmethyl) 4-chloro-2,4-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]pentanedioate has a molecular weight of 1346.55 g/mol, XLogP of 2.62, 33 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-1,4-diazabicyclo[2.2.2]octane-2-carboxamide;1-O-butyl 5-O-[3-[2-(1,4-diazabicyclo[2.2.2]octane-2-carbonylamino)ethylamino]-2-hydroxypropyl] 4-chloro-2,4-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]pentanedioate;1-O-butyl 5-O-(oxiran-2-ylmethyl) 4-chloro-2,4-dimethyl-2-[(4-methylphenyl)sulfonylmethyl]pentanedioate is sourced from PubChem (CID 161279809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).