tert-butyl (3S)-4-[16,19-difluoro-24-oxo-8,9-di(propanoyloxy)-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

C40H66F2N6O8 — CID 174019161

IUPACtert-butyl (3S)-4-[16,19-difluoro-24-oxo-8,9-di(propanoyloxy)-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
SMILESCCC(=O)OC1COC2CCCC(F)C2C2NC3C(CC2F)C(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)NC(=O)N3C2C(CCNC2C(C)C)C1OC(=O)CC
InChIInChI=1S/C40H66F2N6O8/c1-9-29(49)54-28-20-53-27-13-11-12-25(41)31(27)33-26(42)18-24-36(47-17-16-46(19-22(47)5)39(52)56-40(6,7)8)45-38(51)48(37(24)44-33)34-23(35(28)55-30(50)10-2)14-15-43-32(34)21(3)4/h21-28,31-37,43-44H,9-20H2,1-8H3,(H,45,51)/t22-,23?,24?,25?,26?,27?,28?,31?,32?,33?,34?,35?,36?,37?/m0/s1
InChIKeyBIMGJLAKDRZICR-FFWVFDFGSA-N
MW797.00 g/mol
LogP4.10
Rot. Bonds6

About tert-butyl (3S)-4-[16,19-difluoro-24-oxo-8,9-di(propanoyloxy)-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-[16,19-difluoro-24-oxo-8,9-di(propanoyloxy)-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 174019161) has the molecular formula C40H66F2N6O8 and a molecular weight of 797.00 g/mol. Its IUPAC name is tert-butyl (3S)-4-[16,19-difluoro-24-oxo-8,9-di(propanoyloxy)-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-[16,19-difluoro-24-oxo-8,9-di(propanoyloxy)-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 CID174019161
Molecular FormulaC40H66F2N6O8
Molecular Weight797.00 g/mol
Exact Mass796.49
IUPAC Nametert-butyl (3S)-4-[16,19-difluoro-24-oxo-8,9-di(propanoyloxy)-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
SMILESCCC(=O)OC1COC2CCCC(F)C2C2NC3C(CC2F)C(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)NC(=O)N3C2C(CCNC2C(C)C)C1OC(=O)CC
InChIInChI=1S/C40H66F2N6O8/c1-9-29(49)54-28-20-53-27-13-11-12-25(41)31(27)33-26(42)18-24-36(47-17-16-46(19-22(47)5)39(52)56-40(6,7)8)45-38(51)48(37(24)44-33)34-23(35(28)55-30(50)10-2)14-15-43-32(34)21(3)4/h21-28,31-37,43-44H,9-20H2,1-8H3,(H,45,51)/t22-,23?,24?,25?,26?,27?,28?,31?,32?,33?,34?,35?,36?,37?/m0/s1
InChIKeyBIMGJLAKDRZICR-FFWVFDFGSA-N
XLogP4.10
TPSA151.01 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.00
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl (3S)-4-[16,19-difluoro-24-oxo-8,9-di(propanoyloxy)-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-[16,19-difluoro-24-oxo-8,9-di(propanoyloxy)-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-[16,19-difluoro-24-oxo-8,9-di(propanoyloxy)-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 174019161) is tert-butyl (3S)-4-[16,19-difluoro-24-oxo-8,9-di(propanoyloxy)-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-[16,19-difluoro-24-oxo-8,9-di(propanoyloxy)-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-[16,19-difluoro-24-oxo-8,9-di(propanoyloxy)-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 CCC(=O)OC1COC2CCCC(F)C2C2NC3C(CC2F)C(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)NC(=O)N3C2C(CCNC2C(C)C)C1OC(=O)CC.
What is the InChIKey of tert-butyl (3S)-4-[16,19-difluoro-24-oxo-8,9-di(propanoyloxy)-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 BIMGJLAKDRZICR-FFWVFDFGSA-N. The full InChI is InChI=1S/C40H66F2N6O8/c1-9-29(49)54-28-20-53-27-13-11-12-25(41)31(27)33-26(42)18-24-36(47-17-16-46(19-22(47)5)39(52)56-40(6,7)8)45-38(51)48(37(24)44-33)34-23(35(28)55-30(50)10-2)14-15-43-32(34)21(3)4/h21-28,31-37,43-44H,9-20H2,1-8H3,(H,45,51)/t22-,23?,24?,25?,26?,27?,28?,31?,32?,33?,34?,35?,36?,37?/m0/s1.
What are the key properties of tert-butyl (3S)-4-[16,19-difluoro-24-oxo-8,9-di(propanoyloxy)-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-[16,19-difluoro-24-oxo-8,9-di(propanoyloxy)-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 797.00 g/mol, XLogP of 4.10, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[16,19-difluoro-24-oxo-8,9-di(propanoyloxy)-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 174019161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).