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

C37H64F2N6O6 — CID 174019139

IUPACtert-butyl (3S)-4-(16,19-difluoro-8-hydroxy-24-oxo-3-propan-2-yl-9-propan-2-yloxy-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-22-yl)-3-methylpiperazine-1-carboxylate
SMILESCC(C)OC1COC2CCCC(F)C2C2NC3C(CC2F)C(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)NC(=O)N3C2C(CCNC2C(C)C)C1O
InChIInChI=1S/C37H64F2N6O6/c1-19(2)29-31-22(12-13-40-29)32(46)27(50-20(3)4)18-49-26-11-9-10-24(38)28(26)30-25(39)16-23-33(42-35(47)45(31)34(23)41-30)44-15-14-43(17-21(44)5)36(48)51-37(6,7)8/h19-34,40-41,46H,9-18H2,1-8H3,(H,42,47)/t21-,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?/m0/s1
InChIKeyONXARBFSNRZITC-VXMNLGIFSA-N
MW726.95 g/mol
LogP3.62
Rot. Bonds4

About tert-butyl (3S)-4-(16,19-difluoro-8-hydroxy-24-oxo-3-propan-2-yl-9-propan-2-yloxy-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-(16,19-difluoro-8-hydroxy-24-oxo-3-propan-2-yl-9-propan-2-yloxy-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 174019139) has the molecular formula C37H64F2N6O6 and a molecular weight of 726.95 g/mol. Its IUPAC name is tert-butyl (3S)-4-(16,19-difluoro-8-hydroxy-24-oxo-3-propan-2-yl-9-propan-2-yloxy-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-(16,19-difluoro-8-hydroxy-24-oxo-3-propan-2-yl-9-propan-2-yloxy-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-22-yl)-3-methylpiperazine-1-carboxylate
PubChem CID174019139
Molecular FormulaC37H64F2N6O6
Molecular Weight726.95 g/mol
Exact Mass726.49
IUPAC Nametert-butyl (3S)-4-(16,19-difluoro-8-hydroxy-24-oxo-3-propan-2-yl-9-propan-2-yloxy-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-22-yl)-3-methylpiperazine-1-carboxylate
SMILESCC(C)OC1COC2CCCC(F)C2C2NC3C(CC2F)C(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)NC(=O)N3C2C(CCNC2C(C)C)C1O
InChIInChI=1S/C37H64F2N6O6/c1-19(2)29-31-22(12-13-40-29)32(46)27(50-20(3)4)18-49-26-11-9-10-24(38)28(26)30-25(39)16-23-33(42-35(47)45(31)34(23)41-30)44-15-14-43(17-21(44)5)36(48)51-37(6,7)8/h19-34,40-41,46H,9-18H2,1-8H3,(H,42,47)/t21-,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?/m0/s1
InChIKeyONXARBFSNRZITC-VXMNLGIFSA-N
XLogP3.62
TPSA127.87 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500726.95
LogP ≤ 53.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze tert-butyl (3S)-4-(16,19-difluoro-8-hydroxy-24-oxo-3-propan-2-yl-9-propan-2-yloxy-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-(16,19-difluoro-8-hydroxy-24-oxo-3-propan-2-yl-9-propan-2-yloxy-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-(16,19-difluoro-8-hydroxy-24-oxo-3-propan-2-yl-9-propan-2-yloxy-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-22-yl)-3-methylpiperazine-1-carboxylate (CID 174019139) is tert-butyl (3S)-4-(16,19-difluoro-8-hydroxy-24-oxo-3-propan-2-yl-9-propan-2-yloxy-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-(16,19-difluoro-8-hydroxy-24-oxo-3-propan-2-yl-9-propan-2-yloxy-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-(16,19-difluoro-8-hydroxy-24-oxo-3-propan-2-yl-9-propan-2-yloxy-11-oxa-1,4,23,26-tetrazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosan-22-yl)-3-methylpiperazine-1-carboxylate is CC(C)OC1COC2CCCC(F)C2C2NC3C(CC2F)C(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)NC(=O)N3C2C(CCNC2C(C)C)C1O.
What is the InChIKey of tert-butyl (3S)-4-(16,19-difluoro-8-hydroxy-24-oxo-3-propan-2-yl-9-propan-2-yloxy-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 ONXARBFSNRZITC-VXMNLGIFSA-N. The full InChI is InChI=1S/C37H64F2N6O6/c1-19(2)29-31-22(12-13-40-29)32(46)27(50-20(3)4)18-49-26-11-9-10-24(38)28(26)30-25(39)16-23-33(42-35(47)45(31)34(23)41-30)44-15-14-43(17-21(44)5)36(48)51-37(6,7)8/h19-34,40-41,46H,9-18H2,1-8H3,(H,42,47)/t21-,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33?,34?/m0/s1.
What are the key properties of tert-butyl (3S)-4-(16,19-difluoro-8-hydroxy-24-oxo-3-propan-2-yl-9-propan-2-yloxy-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-(16,19-difluoro-8-hydroxy-24-oxo-3-propan-2-yl-9-propan-2-yloxy-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 726.95 g/mol, XLogP of 3.62, 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-(16,19-difluoro-8-hydroxy-24-oxo-3-propan-2-yl-9-propan-2-yloxy-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 174019139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).