ethyl (9S,11E,14S)-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-9-carboxylate

C27H34N4O6 — CID 66744211

IUPACethyl (9S,11E,14S)-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-9-carboxylate
SMILESCCOC(=O)[C@@H]1C/C=C/C[C@H](NC(=O)OC(C)(C)C)c2cc(ccn2)-c2ccc(NC(=O)OC)cc2N1
InChIInChI=1S/C27H34N4O6/c1-6-36-24(32)21-10-8-7-9-20(31-26(34)37-27(2,3)4)23-15-17(13-14-28-23)19-12-11-18(16-22(19)30-21)29-25(33)35-5/h7-8,11-16,20-21,30H,6,9-10H2,1-5H3,(H,29,33)(H,31,34)/b8-7+/t20-,21-/m0/s1
InChIKeyQJKZPEOOZCTZDQ-BWOWQTFHSA-N
MW510.59 g/mol
LogP5.19
Rot. Bonds4

About ethyl (9S,11E,14S)-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-9-carboxylate

ethyl (9S,11E,14S)-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-9-carboxylate (PubChem CID 66744211) has the molecular formula C27H34N4O6 and a molecular weight of 510.59 g/mol. Its IUPAC name is ethyl (9S,11E,14S)-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-9-carboxylate.

Molecular Properties

Compound Nameethyl (9S,11E,14S)-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-9-carboxylate
PubChem CID66744211
Molecular FormulaC27H34N4O6
Molecular Weight510.59 g/mol
Exact Mass510.25
IUPAC Nameethyl (9S,11E,14S)-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-9-carboxylate
SMILESCCOC(=O)[C@@H]1C/C=C/C[C@H](NC(=O)OC(C)(C)C)c2cc(ccn2)-c2ccc(NC(=O)OC)cc2N1
InChIInChI=1S/C27H34N4O6/c1-6-36-24(32)21-10-8-7-9-20(31-26(34)37-27(2,3)4)23-15-17(13-14-28-23)19-12-11-18(16-22(19)30-21)29-25(33)35-5/h7-8,11-16,20-21,30H,6,9-10H2,1-5H3,(H,29,33)(H,31,34)/b8-7+/t20-,21-/m0/s1
InChIKeyQJKZPEOOZCTZDQ-BWOWQTFHSA-N
XLogP5.19
TPSA127.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.59
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl (9S,11E,14S)-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-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (9S,11E,14S)-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-9-carboxylate?
The IUPAC name of ethyl (9S,11E,14S)-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-9-carboxylate (CID 66744211) is ethyl (9S,11E,14S)-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-9-carboxylate.
What is the SMILES notation for ethyl (9S,11E,14S)-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-9-carboxylate?
The canonical SMILES for ethyl (9S,11E,14S)-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-9-carboxylate is CCOC(=O)[C@@H]1C/C=C/C[C@H](NC(=O)OC(C)(C)C)c2cc(ccn2)-c2ccc(NC(=O)OC)cc2N1.
What is the InChIKey of ethyl (9S,11E,14S)-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-9-carboxylate?
The InChIKey is QJKZPEOOZCTZDQ-BWOWQTFHSA-N. The full InChI is InChI=1S/C27H34N4O6/c1-6-36-24(32)21-10-8-7-9-20(31-26(34)37-27(2,3)4)23-15-17(13-14-28-23)19-12-11-18(16-22(19)30-21)29-25(33)35-5/h7-8,11-16,20-21,30H,6,9-10H2,1-5H3,(H,29,33)(H,31,34)/b8-7+/t20-,21-/m0/s1.
What are the key properties of ethyl (9S,11E,14S)-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-9-carboxylate?
ethyl (9S,11E,14S)-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-9-carboxylate has a molecular weight of 510.59 g/mol, XLogP of 5.19, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (9S,11E,14S)-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-9-carboxylate is sourced from PubChem (CID 66744211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).