8-O-tert-butyl 9-O-ethyl (9S,11E)-5-(methoxycarbonylamino)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaene-8,9-dicarboxylate

C32H42N4O8 — CID 66744223

IUPAC8-O-tert-butyl 9-O-ethyl (9S,11E)-5-(methoxycarbonylamino)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaene-8,9-dicarboxylate
SMILESCCOC(=O)[C@@H]1C/C=C/CC(NC(=O)OC(C)(C)C)c2cc(ccn2)-c2ccc(NC(=O)OC)cc2N1C(=O)OC(C)(C)C
InChIInChI=1S/C32H42N4O8/c1-9-42-27(37)25-13-11-10-12-23(35-29(39)43-31(2,3)4)24-18-20(16-17-33-24)22-15-14-21(34-28(38)41-8)19-26(22)36(25)30(40)44-32(5,6)7/h10-11,14-19,23,25H,9,12-13H2,1-8H3,(H,34,38)(H,35,39)/b11-10+/t23?,25-/m0/s1
InChIKeyYVMBFVZZAZITPC-LONHXRNMSA-N
MW610.71 g/mol
LogP6.52
Rot. Bonds4

About 8-O-tert-butyl 9-O-ethyl (9S,11E)-5-(methoxycarbonylamino)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaene-8,9-dicarboxylate

8-O-tert-butyl 9-O-ethyl (9S,11E)-5-(methoxycarbonylamino)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaene-8,9-dicarboxylate (PubChem CID 66744223) has the molecular formula C32H42N4O8 and a molecular weight of 610.71 g/mol. Its IUPAC name is 8-O-tert-butyl 9-O-ethyl (9S,11E)-5-(methoxycarbonylamino)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaene-8,9-dicarboxylate.

Molecular Properties

Compound Name8-O-tert-butyl 9-O-ethyl (9S,11E)-5-(methoxycarbonylamino)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaene-8,9-dicarboxylate
PubChem CID66744223
Molecular FormulaC32H42N4O8
Molecular Weight610.71 g/mol
Exact Mass610.30
IUPAC Name8-O-tert-butyl 9-O-ethyl (9S,11E)-5-(methoxycarbonylamino)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaene-8,9-dicarboxylate
SMILESCCOC(=O)[C@@H]1C/C=C/CC(NC(=O)OC(C)(C)C)c2cc(ccn2)-c2ccc(NC(=O)OC)cc2N1C(=O)OC(C)(C)C
InChIInChI=1S/C32H42N4O8/c1-9-42-27(37)25-13-11-10-12-23(35-29(39)43-31(2,3)4)24-18-20(16-17-33-24)22-15-14-21(34-28(38)41-8)19-26(22)36(25)30(40)44-32(5,6)7/h10-11,14-19,23,25H,9,12-13H2,1-8H3,(H,34,38)(H,35,39)/b11-10+/t23?,25-/m0/s1
InChIKeyYVMBFVZZAZITPC-LONHXRNMSA-N
XLogP6.52
TPSA145.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.71
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 8-O-tert-butyl 9-O-ethyl (9S,11E)-5-(methoxycarbonylamino)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaene-8,9-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-O-tert-butyl 9-O-ethyl (9S,11E)-5-(methoxycarbonylamino)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaene-8,9-dicarboxylate?
The IUPAC name of 8-O-tert-butyl 9-O-ethyl (9S,11E)-5-(methoxycarbonylamino)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaene-8,9-dicarboxylate (CID 66744223) is 8-O-tert-butyl 9-O-ethyl (9S,11E)-5-(methoxycarbonylamino)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaene-8,9-dicarboxylate.
What is the SMILES notation for 8-O-tert-butyl 9-O-ethyl (9S,11E)-5-(methoxycarbonylamino)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaene-8,9-dicarboxylate?
The canonical SMILES for 8-O-tert-butyl 9-O-ethyl (9S,11E)-5-(methoxycarbonylamino)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaene-8,9-dicarboxylate is CCOC(=O)[C@@H]1C/C=C/CC(NC(=O)OC(C)(C)C)c2cc(ccn2)-c2ccc(NC(=O)OC)cc2N1C(=O)OC(C)(C)C.
What is the InChIKey of 8-O-tert-butyl 9-O-ethyl (9S,11E)-5-(methoxycarbonylamino)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaene-8,9-dicarboxylate?
The InChIKey is YVMBFVZZAZITPC-LONHXRNMSA-N. The full InChI is InChI=1S/C32H42N4O8/c1-9-42-27(37)25-13-11-10-12-23(35-29(39)43-31(2,3)4)24-18-20(16-17-33-24)22-15-14-21(34-28(38)41-8)19-26(22)36(25)30(40)44-32(5,6)7/h10-11,14-19,23,25H,9,12-13H2,1-8H3,(H,34,38)(H,35,39)/b11-10+/t23?,25-/m0/s1.
What are the key properties of 8-O-tert-butyl 9-O-ethyl (9S,11E)-5-(methoxycarbonylamino)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaene-8,9-dicarboxylate?
8-O-tert-butyl 9-O-ethyl (9S,11E)-5-(methoxycarbonylamino)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaene-8,9-dicarboxylate has a molecular weight of 610.71 g/mol, XLogP of 6.52, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-tert-butyl 9-O-ethyl (9S,11E)-5-(methoxycarbonylamino)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,11,15,17-heptaene-8,9-dicarboxylate is sourced from PubChem (CID 66744223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).