tert-butyl (3S)-4-(8-ethoxy-16,19-difluoro-9-hydroxy-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-22-yl)-3-methylpiperazine-1-carboxylate

C36H62F2N6O6 — CID 174019164

IUPACtert-butyl (3S)-4-(8-ethoxy-16,19-difluoro-9-hydroxy-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-22-yl)-3-methylpiperazine-1-carboxylate
SMILESCCOC1C(O)COC2CCCC(F)C2C2NC3C(CC2F)C(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)NC(=O)N3C2C1CCNC2C(C)C
InChIInChI=1S/C36H62F2N6O6/c1-8-48-31-21-12-13-39-28(19(2)3)30(21)44-33-22(16-24(38)29(40-33)27-23(37)10-9-11-26(27)49-18-25(31)45)32(41-34(44)46)43-15-14-42(17-20(43)4)35(47)50-36(5,6)7/h19-33,39-40,45H,8-18H2,1-7H3,(H,41,46)/t20-,21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?/m0/s1
InChIKeyXBQDPPGAAFLBFD-OWGHTZJGSA-N
MW712.92 g/mol
LogP3.23
Rot. Bonds4

About tert-butyl (3S)-4-(8-ethoxy-16,19-difluoro-9-hydroxy-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-22-yl)-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-(8-ethoxy-16,19-difluoro-9-hydroxy-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-22-yl)-3-methylpiperazine-1-carboxylate (PubChem CID 174019164) has the molecular formula C36H62F2N6O6 and a molecular weight of 712.92 g/mol. Its IUPAC name is tert-butyl (3S)-4-(8-ethoxy-16,19-difluoro-9-hydroxy-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-22-yl)-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-(8-ethoxy-16,19-difluoro-9-hydroxy-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-22-yl)-3-methylpiperazine-1-carboxylate
PubChem CID174019164
Molecular FormulaC36H62F2N6O6
Molecular Weight712.92 g/mol
Exact Mass712.47
IUPAC Nametert-butyl (3S)-4-(8-ethoxy-16,19-difluoro-9-hydroxy-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-22-yl)-3-methylpiperazine-1-carboxylate
SMILESCCOC1C(O)COC2CCCC(F)C2C2NC3C(CC2F)C(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)NC(=O)N3C2C1CCNC2C(C)C
InChIInChI=1S/C36H62F2N6O6/c1-8-48-31-21-12-13-39-28(19(2)3)30(21)44-33-22(16-24(38)29(40-33)27-23(37)10-9-11-26(27)49-18-25(31)45)32(41-34(44)46)43-15-14-42(17-20(43)4)35(47)50-36(5,6)7/h19-33,39-40,45H,8-18H2,1-7H3,(H,41,46)/t20-,21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?/m0/s1
InChIKeyXBQDPPGAAFLBFD-OWGHTZJGSA-N
XLogP3.23
TPSA127.87 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500712.92
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze tert-butyl (3S)-4-(8-ethoxy-16,19-difluoro-9-hydroxy-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-22-yl)-3-methylpiperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-(8-ethoxy-16,19-difluoro-9-hydroxy-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-22-yl)-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-(8-ethoxy-16,19-difluoro-9-hydroxy-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-22-yl)-3-methylpiperazine-1-carboxylate (CID 174019164) is tert-butyl (3S)-4-(8-ethoxy-16,19-difluoro-9-hydroxy-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-22-yl)-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-(8-ethoxy-16,19-difluoro-9-hydroxy-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-22-yl)-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-(8-ethoxy-16,19-difluoro-9-hydroxy-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-22-yl)-3-methylpiperazine-1-carboxylate is CCOC1C(O)COC2CCCC(F)C2C2NC3C(CC2F)C(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)NC(=O)N3C2C1CCNC2C(C)C.
What is the InChIKey of tert-butyl (3S)-4-(8-ethoxy-16,19-difluoro-9-hydroxy-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-22-yl)-3-methylpiperazine-1-carboxylate?
The InChIKey is XBQDPPGAAFLBFD-OWGHTZJGSA-N. The full InChI is InChI=1S/C36H62F2N6O6/c1-8-48-31-21-12-13-39-28(19(2)3)30(21)44-33-22(16-24(38)29(40-33)27-23(37)10-9-11-26(27)49-18-25(31)45)32(41-34(44)46)43-15-14-42(17-20(43)4)35(47)50-36(5,6)7/h19-33,39-40,45H,8-18H2,1-7H3,(H,41,46)/t20-,21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?/m0/s1.
What are the key properties of tert-butyl (3S)-4-(8-ethoxy-16,19-difluoro-9-hydroxy-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-22-yl)-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-(8-ethoxy-16,19-difluoro-9-hydroxy-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-22-yl)-3-methylpiperazine-1-carboxylate has a molecular weight of 712.92 g/mol, XLogP of 3.23, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-(8-ethoxy-16,19-difluoro-9-hydroxy-24-oxo-3-propan-2-yl-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-22-yl)-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 174019164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).