ethyl (11S,15R)-16-[[2-[(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-fluoro-3-pyridinyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate

C30H37FN6O6 — CID 147591221

IUPACethyl (11S,15R)-16-[[2-[(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-fluoro-3-pyridinyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate
SMILESCCOC(=O)c1cnn2cc3c(nc12)N(Cc1cc(F)cnc1OC[C@H](NC(=O)OC(C)(C)C)C1CC1)[C@@H]1CCC[C@@H]1O3
InChIInChI=1S/C30H37FN6O6/c1-5-40-28(38)20-13-33-37-15-24-26(35-25(20)37)36(22-7-6-8-23(22)42-24)14-18-11-19(31)12-32-27(18)41-16-21(17-9-10-17)34-29(39)43-30(2,3)4/h11-13,15,17,21-23H,5-10,14,16H2,1-4H3,(H,34,39)/t21-,22+,23-/m0/s1
InChIKeyFYIGOEWNTIRSPG-ZRBLBEILSA-N
MW596.66 g/mol
LogP4.44
Rot. Bonds9

About ethyl (11S,15R)-16-[[2-[(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-fluoro-3-pyridinyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate

ethyl (11S,15R)-16-[[2-[(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-fluoro-3-pyridinyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate (PubChem CID 147591221) has the molecular formula C30H37FN6O6 and a molecular weight of 596.66 g/mol. Its IUPAC name is ethyl (11S,15R)-16-[[2-[(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-fluoro-3-pyridinyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate.

Molecular Properties

Compound Nameethyl (11S,15R)-16-[[2-[(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-fluoro-3-pyridinyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate
PubChem CID147591221
Molecular FormulaC30H37FN6O6
Molecular Weight596.66 g/mol
Exact Mass596.28
IUPAC Nameethyl (11S,15R)-16-[[2-[(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-fluoro-3-pyridinyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate
SMILESCCOC(=O)c1cnn2cc3c(nc12)N(Cc1cc(F)cnc1OC[C@H](NC(=O)OC(C)(C)C)C1CC1)[C@@H]1CCC[C@@H]1O3
InChIInChI=1S/C30H37FN6O6/c1-5-40-28(38)20-13-33-37-15-24-26(35-25(20)37)36(22-7-6-8-23(22)42-24)14-18-11-19(31)12-32-27(18)41-16-21(17-9-10-17)34-29(39)43-30(2,3)4/h11-13,15,17,21-23H,5-10,14,16H2,1-4H3,(H,34,39)/t21-,22+,23-/m0/s1
InChIKeyFYIGOEWNTIRSPG-ZRBLBEILSA-N
XLogP4.44
TPSA129.41 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.66
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze ethyl (11S,15R)-16-[[2-[(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-fluoro-3-pyridinyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (11S,15R)-16-[[2-[(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-fluoro-3-pyridinyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate?
The IUPAC name of ethyl (11S,15R)-16-[[2-[(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-fluoro-3-pyridinyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate (CID 147591221) is ethyl (11S,15R)-16-[[2-[(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-fluoro-3-pyridinyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate.
What is the SMILES notation for ethyl (11S,15R)-16-[[2-[(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-fluoro-3-pyridinyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate?
The canonical SMILES for ethyl (11S,15R)-16-[[2-[(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-fluoro-3-pyridinyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate is CCOC(=O)c1cnn2cc3c(nc12)N(Cc1cc(F)cnc1OC[C@H](NC(=O)OC(C)(C)C)C1CC1)[C@@H]1CCC[C@@H]1O3.
What is the InChIKey of ethyl (11S,15R)-16-[[2-[(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-fluoro-3-pyridinyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate?
The InChIKey is FYIGOEWNTIRSPG-ZRBLBEILSA-N. The full InChI is InChI=1S/C30H37FN6O6/c1-5-40-28(38)20-13-33-37-15-24-26(35-25(20)37)36(22-7-6-8-23(22)42-24)14-18-11-19(31)12-32-27(18)41-16-21(17-9-10-17)34-29(39)43-30(2,3)4/h11-13,15,17,21-23H,5-10,14,16H2,1-4H3,(H,34,39)/t21-,22+,23-/m0/s1.
What are the key properties of ethyl (11S,15R)-16-[[2-[(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-fluoro-3-pyridinyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate?
ethyl (11S,15R)-16-[[2-[(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-fluoro-3-pyridinyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate has a molecular weight of 596.66 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (11S,15R)-16-[[2-[(2R)-2-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-fluoro-3-pyridinyl]methyl]-10-oxa-2,6,7,16-tetrazatetracyclo[7.7.0.03,7.011,15]hexadeca-1,3,5,8-tetraene-4-carboxylate is sourced from PubChem (CID 147591221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).