methyl 2-[[1-[cyclopropyl-(3-ethoxy-3-oxopropyl)amino]-4-[[(2S)-4-methanehydrazonoylmorpholin-2-yl]methylamino]-1,4-dioxobutan-2-yl]sulfamoyl]benzoate;2,2,2-trifluoroacetic acid

C28H39F3N6O11S — CID 67734271

IUPACmethyl 2-[[1-[cyclopropyl-(3-ethoxy-3-oxopropyl)amino]-4-[[(2S)-4-methanehydrazonoylmorpholin-2-yl]methylamino]-1,4-dioxobutan-2-yl]sulfamoyl]benzoate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)CCN(C(=O)C(CC(=O)NC[C@H]1CN(C=NN)CCO1)NS(=O)(=O)c1ccccc1C(=O)OC)C1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H38N6O9S.C2HF3O2/c1-3-40-24(34)10-11-32(18-8-9-18)25(35)21(14-23(33)28-15-19-16-31(17-29-27)12-13-41-19)30-42(37,38)22-7-5-4-6-20(22)26(36)39-2;3-2(4,5)1(6)7/h4-7,17-19,21,30H,3,8-16,27H2,1-2H3,(H,28,33);(H,6,7)/t19-,21?;/m0./s1
InChIKeyCVXZVIHVVMBSOF-AUFHPKEVSA-N
MW724.71 g/mol
LogP-0.19
Rot. Bonds15

About methyl 2-[[1-[cyclopropyl-(3-ethoxy-3-oxopropyl)amino]-4-[[(2S)-4-methanehydrazonoylmorpholin-2-yl]methylamino]-1,4-dioxobutan-2-yl]sulfamoyl]benzoate;2,2,2-trifluoroacetic acid

methyl 2-[[1-[cyclopropyl-(3-ethoxy-3-oxopropyl)amino]-4-[[(2S)-4-methanehydrazonoylmorpholin-2-yl]methylamino]-1,4-dioxobutan-2-yl]sulfamoyl]benzoate;2,2,2-trifluoroacetic acid (PubChem CID 67734271) has the molecular formula C28H39F3N6O11S and a molecular weight of 724.71 g/mol. Its IUPAC name is methyl 2-[[1-[cyclopropyl-(3-ethoxy-3-oxopropyl)amino]-4-[[(2S)-4-methanehydrazonoylmorpholin-2-yl]methylamino]-1,4-dioxobutan-2-yl]sulfamoyl]benzoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 2-[[1-[cyclopropyl-(3-ethoxy-3-oxopropyl)amino]-4-[[(2S)-4-methanehydrazonoylmorpholin-2-yl]methylamino]-1,4-dioxobutan-2-yl]sulfamoyl]benzoate;2,2,2-trifluoroacetic acid
PubChem CID67734271
Molecular FormulaC28H39F3N6O11S
Molecular Weight724.71 g/mol
Exact Mass724.23
IUPAC Namemethyl 2-[[1-[cyclopropyl-(3-ethoxy-3-oxopropyl)amino]-4-[[(2S)-4-methanehydrazonoylmorpholin-2-yl]methylamino]-1,4-dioxobutan-2-yl]sulfamoyl]benzoate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)CCN(C(=O)C(CC(=O)NC[C@H]1CN(C=NN)CCO1)NS(=O)(=O)c1ccccc1C(=O)OC)C1CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H38N6O9S.C2HF3O2/c1-3-40-24(34)10-11-32(18-8-9-18)25(35)21(14-23(33)28-15-19-16-31(17-29-27)12-13-41-19)30-42(37,38)22-7-5-4-6-20(22)26(36)39-2;3-2(4,5)1(6)7/h4-7,17-19,21,30H,3,8-16,27H2,1-2H3,(H,28,33);(H,6,7)/t19-,21?;/m0./s1
InChIKeyCVXZVIHVVMBSOF-AUFHPKEVSA-N
XLogP-0.19
TPSA236.33 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.71
LogP ≤ 5-0.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2-[[1-[cyclopropyl-(3-ethoxy-3-oxopropyl)amino]-4-[[(2S)-4-methanehydrazonoylmorpholin-2-yl]methylamino]-1,4-dioxobutan-2-yl]sulfamoyl]benzoate;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[cyclopropyl-(3-ethoxy-3-oxopropyl)amino]-4-[[(2S)-4-methanehydrazonoylmorpholin-2-yl]methylamino]-1,4-dioxobutan-2-yl]sulfamoyl]benzoate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 2-[[1-[cyclopropyl-(3-ethoxy-3-oxopropyl)amino]-4-[[(2S)-4-methanehydrazonoylmorpholin-2-yl]methylamino]-1,4-dioxobutan-2-yl]sulfamoyl]benzoate;2,2,2-trifluoroacetic acid (CID 67734271) is methyl 2-[[1-[cyclopropyl-(3-ethoxy-3-oxopropyl)amino]-4-[[(2S)-4-methanehydrazonoylmorpholin-2-yl]methylamino]-1,4-dioxobutan-2-yl]sulfamoyl]benzoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 2-[[1-[cyclopropyl-(3-ethoxy-3-oxopropyl)amino]-4-[[(2S)-4-methanehydrazonoylmorpholin-2-yl]methylamino]-1,4-dioxobutan-2-yl]sulfamoyl]benzoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 2-[[1-[cyclopropyl-(3-ethoxy-3-oxopropyl)amino]-4-[[(2S)-4-methanehydrazonoylmorpholin-2-yl]methylamino]-1,4-dioxobutan-2-yl]sulfamoyl]benzoate;2,2,2-trifluoroacetic acid is CCOC(=O)CCN(C(=O)C(CC(=O)NC[C@H]1CN(C=NN)CCO1)NS(=O)(=O)c1ccccc1C(=O)OC)C1CC1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 2-[[1-[cyclopropyl-(3-ethoxy-3-oxopropyl)amino]-4-[[(2S)-4-methanehydrazonoylmorpholin-2-yl]methylamino]-1,4-dioxobutan-2-yl]sulfamoyl]benzoate;2,2,2-trifluoroacetic acid?
The InChIKey is CVXZVIHVVMBSOF-AUFHPKEVSA-N. The full InChI is InChI=1S/C26H38N6O9S.C2HF3O2/c1-3-40-24(34)10-11-32(18-8-9-18)25(35)21(14-23(33)28-15-19-16-31(17-29-27)12-13-41-19)30-42(37,38)22-7-5-4-6-20(22)26(36)39-2;3-2(4,5)1(6)7/h4-7,17-19,21,30H,3,8-16,27H2,1-2H3,(H,28,33);(H,6,7)/t19-,21?;/m0./s1.
What are the key properties of methyl 2-[[1-[cyclopropyl-(3-ethoxy-3-oxopropyl)amino]-4-[[(2S)-4-methanehydrazonoylmorpholin-2-yl]methylamino]-1,4-dioxobutan-2-yl]sulfamoyl]benzoate;2,2,2-trifluoroacetic acid?
methyl 2-[[1-[cyclopropyl-(3-ethoxy-3-oxopropyl)amino]-4-[[(2S)-4-methanehydrazonoylmorpholin-2-yl]methylamino]-1,4-dioxobutan-2-yl]sulfamoyl]benzoate;2,2,2-trifluoroacetic acid has a molecular weight of 724.71 g/mol, XLogP of -0.19, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[cyclopropyl-(3-ethoxy-3-oxopropyl)amino]-4-[[(2S)-4-methanehydrazonoylmorpholin-2-yl]methylamino]-1,4-dioxobutan-2-yl]sulfamoyl]benzoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67734271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).