ethyl 1-(benzenesulfonyl)-5-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]pyrrolo[3,2-b]pyridine-2-carboxylate

C26H32N4O8S — CID 118159434

IUPACethyl 1-(benzenesulfonyl)-5-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]pyrrolo[3,2-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc2nc(N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H32N4O8S/c1-8-36-22(31)20-16-18-19(30(20)39(34,35)17-12-10-9-11-13-17)14-15-21(27-18)29(24(33)38-26(5,6)7)28-23(32)37-25(2,3)4/h9-16H,8H2,1-7H3,(H,28,32)
InChIKeyCGHRVNOEZQYYQF-UHFFFAOYSA-N
MW560.63 g/mol
LogP4.63
Rot. Bonds5

About ethyl 1-(benzenesulfonyl)-5-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]pyrrolo[3,2-b]pyridine-2-carboxylate

ethyl 1-(benzenesulfonyl)-5-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]pyrrolo[3,2-b]pyridine-2-carboxylate (PubChem CID 118159434) has the molecular formula C26H32N4O8S and a molecular weight of 560.63 g/mol. Its IUPAC name is ethyl 1-(benzenesulfonyl)-5-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]pyrrolo[3,2-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(benzenesulfonyl)-5-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]pyrrolo[3,2-b]pyridine-2-carboxylate
PubChem CID118159434
Molecular FormulaC26H32N4O8S
Molecular Weight560.63 g/mol
Exact Mass560.19
IUPAC Nameethyl 1-(benzenesulfonyl)-5-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]pyrrolo[3,2-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc2nc(N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H32N4O8S/c1-8-36-22(31)20-16-18-19(30(20)39(34,35)17-12-10-9-11-13-17)14-15-21(27-18)29(24(33)38-26(5,6)7)28-23(32)37-25(2,3)4/h9-16H,8H2,1-7H3,(H,28,32)
InChIKeyCGHRVNOEZQYYQF-UHFFFAOYSA-N
XLogP4.63
TPSA146.13 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.63
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(benzenesulfonyl)-5-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]pyrrolo[3,2-b]pyridine-2-carboxylate?
The IUPAC name of ethyl 1-(benzenesulfonyl)-5-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]pyrrolo[3,2-b]pyridine-2-carboxylate (CID 118159434) is ethyl 1-(benzenesulfonyl)-5-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]pyrrolo[3,2-b]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 1-(benzenesulfonyl)-5-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]pyrrolo[3,2-b]pyridine-2-carboxylate?
The canonical SMILES for ethyl 1-(benzenesulfonyl)-5-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]pyrrolo[3,2-b]pyridine-2-carboxylate is CCOC(=O)c1cc2nc(N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ccc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 1-(benzenesulfonyl)-5-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]pyrrolo[3,2-b]pyridine-2-carboxylate?
The InChIKey is CGHRVNOEZQYYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O8S/c1-8-36-22(31)20-16-18-19(30(20)39(34,35)17-12-10-9-11-13-17)14-15-21(27-18)29(24(33)38-26(5,6)7)28-23(32)37-25(2,3)4/h9-16H,8H2,1-7H3,(H,28,32).
What are the key properties of ethyl 1-(benzenesulfonyl)-5-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]pyrrolo[3,2-b]pyridine-2-carboxylate?
ethyl 1-(benzenesulfonyl)-5-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]pyrrolo[3,2-b]pyridine-2-carboxylate has a molecular weight of 560.63 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(benzenesulfonyl)-5-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]pyrrolo[3,2-b]pyridine-2-carboxylate is sourced from PubChem (CID 118159434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).