methyl 2-[4-[[1-[3-[[2-[[2-(aminomethyl)-5-chlorophenyl]methylamino]-2-oxoethyl]amino]oxiran-2-yl]-3-pyridin-2-ylpropyl]sulfamoylmethyl]phenyl]acetate

C30H36ClN5O6S — CID 163741820

IUPACmethyl 2-[4-[[1-[3-[[2-[[2-(aminomethyl)-5-chlorophenyl]methylamino]-2-oxoethyl]amino]oxiran-2-yl]-3-pyridin-2-ylpropyl]sulfamoylmethyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(CS(=O)(=O)NC(CCc2ccccn2)C2OC2NCC(=O)NCc2cc(Cl)ccc2CN)cc1
InChIInChI=1S/C30H36ClN5O6S/c1-41-28(38)14-20-5-7-21(8-6-20)19-43(39,40)36-26(12-11-25-4-2-3-13-33-25)29-30(42-29)35-18-27(37)34-17-23-15-24(31)10-9-22(23)16-32/h2-10,13,15,26,29-30,35-36H,11-12,14,16-19,32H2,1H3,(H,34,37)
InChIKeyLIKQQCJDIVEJDJ-UHFFFAOYSA-N
MW630.17 g/mol
LogP1.96
Rot. Bonds16

About methyl 2-[4-[[1-[3-[[2-[[2-(aminomethyl)-5-chlorophenyl]methylamino]-2-oxoethyl]amino]oxiran-2-yl]-3-pyridin-2-ylpropyl]sulfamoylmethyl]phenyl]acetate

methyl 2-[4-[[1-[3-[[2-[[2-(aminomethyl)-5-chlorophenyl]methylamino]-2-oxoethyl]amino]oxiran-2-yl]-3-pyridin-2-ylpropyl]sulfamoylmethyl]phenyl]acetate (PubChem CID 163741820) has the molecular formula C30H36ClN5O6S and a molecular weight of 630.17 g/mol. Its IUPAC name is methyl 2-[4-[[1-[3-[[2-[[2-(aminomethyl)-5-chlorophenyl]methylamino]-2-oxoethyl]amino]oxiran-2-yl]-3-pyridin-2-ylpropyl]sulfamoylmethyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[1-[3-[[2-[[2-(aminomethyl)-5-chlorophenyl]methylamino]-2-oxoethyl]amino]oxiran-2-yl]-3-pyridin-2-ylpropyl]sulfamoylmethyl]phenyl]acetate
PubChem CID163741820
Molecular FormulaC30H36ClN5O6S
Molecular Weight630.17 g/mol
Exact Mass629.21
IUPAC Namemethyl 2-[4-[[1-[3-[[2-[[2-(aminomethyl)-5-chlorophenyl]methylamino]-2-oxoethyl]amino]oxiran-2-yl]-3-pyridin-2-ylpropyl]sulfamoylmethyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(CS(=O)(=O)NC(CCc2ccccn2)C2OC2NCC(=O)NCc2cc(Cl)ccc2CN)cc1
InChIInChI=1S/C30H36ClN5O6S/c1-41-28(38)14-20-5-7-21(8-6-20)19-43(39,40)36-26(12-11-25-4-2-3-13-33-25)29-30(42-29)35-18-27(37)34-17-23-15-24(31)10-9-22(23)16-32/h2-10,13,15,26,29-30,35-36H,11-12,14,16-19,32H2,1H3,(H,34,37)
InChIKeyLIKQQCJDIVEJDJ-UHFFFAOYSA-N
XLogP1.96
TPSA165.04 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.17
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl 2-[4-[[1-[3-[[2-[[2-(aminomethyl)-5-chlorophenyl]methylamino]-2-oxoethyl]amino]oxiran-2-yl]-3-pyridin-2-ylpropyl]sulfamoylmethyl]phenyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[1-[3-[[2-[[2-(aminomethyl)-5-chlorophenyl]methylamino]-2-oxoethyl]amino]oxiran-2-yl]-3-pyridin-2-ylpropyl]sulfamoylmethyl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[[1-[3-[[2-[[2-(aminomethyl)-5-chlorophenyl]methylamino]-2-oxoethyl]amino]oxiran-2-yl]-3-pyridin-2-ylpropyl]sulfamoylmethyl]phenyl]acetate (CID 163741820) is methyl 2-[4-[[1-[3-[[2-[[2-(aminomethyl)-5-chlorophenyl]methylamino]-2-oxoethyl]amino]oxiran-2-yl]-3-pyridin-2-ylpropyl]sulfamoylmethyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[[1-[3-[[2-[[2-(aminomethyl)-5-chlorophenyl]methylamino]-2-oxoethyl]amino]oxiran-2-yl]-3-pyridin-2-ylpropyl]sulfamoylmethyl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[[1-[3-[[2-[[2-(aminomethyl)-5-chlorophenyl]methylamino]-2-oxoethyl]amino]oxiran-2-yl]-3-pyridin-2-ylpropyl]sulfamoylmethyl]phenyl]acetate is COC(=O)Cc1ccc(CS(=O)(=O)NC(CCc2ccccn2)C2OC2NCC(=O)NCc2cc(Cl)ccc2CN)cc1.
What is the InChIKey of methyl 2-[4-[[1-[3-[[2-[[2-(aminomethyl)-5-chlorophenyl]methylamino]-2-oxoethyl]amino]oxiran-2-yl]-3-pyridin-2-ylpropyl]sulfamoylmethyl]phenyl]acetate?
The InChIKey is LIKQQCJDIVEJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN5O6S/c1-41-28(38)14-20-5-7-21(8-6-20)19-43(39,40)36-26(12-11-25-4-2-3-13-33-25)29-30(42-29)35-18-27(37)34-17-23-15-24(31)10-9-22(23)16-32/h2-10,13,15,26,29-30,35-36H,11-12,14,16-19,32H2,1H3,(H,34,37).
What are the key properties of methyl 2-[4-[[1-[3-[[2-[[2-(aminomethyl)-5-chlorophenyl]methylamino]-2-oxoethyl]amino]oxiran-2-yl]-3-pyridin-2-ylpropyl]sulfamoylmethyl]phenyl]acetate?
methyl 2-[4-[[1-[3-[[2-[[2-(aminomethyl)-5-chlorophenyl]methylamino]-2-oxoethyl]amino]oxiran-2-yl]-3-pyridin-2-ylpropyl]sulfamoylmethyl]phenyl]acetate has a molecular weight of 630.17 g/mol, XLogP of 1.96, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[1-[3-[[2-[[2-(aminomethyl)-5-chlorophenyl]methylamino]-2-oxoethyl]amino]oxiran-2-yl]-3-pyridin-2-ylpropyl]sulfamoylmethyl]phenyl]acetate is sourced from PubChem (CID 163741820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).