tert-butyl (3S)-4-(16,19-difluoro-8-hydroxy-9-methoxy-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

C35H60F2N6O6 — CID 174019138

IUPACtert-butyl (3S)-4-(16,19-difluoro-8-hydroxy-9-methoxy-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
SMILESCOC1COC2CCCC(F)C2C2NC3C(CC2F)C(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)NC(=O)N3C2C(CCNC2C(C)C)C1O
InChIInChI=1S/C35H60F2N6O6/c1-18(2)27-29-20(11-12-38-27)30(44)25(47-7)17-48-24-10-8-9-22(36)26(24)28-23(37)15-21-31(40-33(45)43(29)32(21)39-28)42-14-13-41(16-19(42)3)34(46)49-35(4,5)6/h18-32,38-39,44H,8-17H2,1-7H3,(H,40,45)/t19-,20?,21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?/m0/s1
InChIKeyYDPMGPNZVCJEBE-FKGZYUOZSA-N
MW698.90 g/mol
LogP2.84
Rot. Bonds3

About tert-butyl (3S)-4-(16,19-difluoro-8-hydroxy-9-methoxy-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-(16,19-difluoro-8-hydroxy-9-methoxy-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 174019138) has the molecular formula C35H60F2N6O6 and a molecular weight of 698.90 g/mol. Its IUPAC name is tert-butyl (3S)-4-(16,19-difluoro-8-hydroxy-9-methoxy-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-(16,19-difluoro-8-hydroxy-9-methoxy-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 CID174019138
Molecular FormulaC35H60F2N6O6
Molecular Weight698.90 g/mol
Exact Mass698.45
IUPAC Nametert-butyl (3S)-4-(16,19-difluoro-8-hydroxy-9-methoxy-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
SMILESCOC1COC2CCCC(F)C2C2NC3C(CC2F)C(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)NC(=O)N3C2C(CCNC2C(C)C)C1O
InChIInChI=1S/C35H60F2N6O6/c1-18(2)27-29-20(11-12-38-27)30(44)25(47-7)17-48-24-10-8-9-22(36)26(24)28-23(37)15-21-31(40-33(45)43(29)32(21)39-28)42-14-13-41(16-19(42)3)34(46)49-35(4,5)6/h18-32,38-39,44H,8-17H2,1-7H3,(H,40,45)/t19-,20?,21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?/m0/s1
InChIKeyYDPMGPNZVCJEBE-FKGZYUOZSA-N
XLogP2.84
TPSA127.87 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500698.90
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze tert-butyl (3S)-4-(16,19-difluoro-8-hydroxy-9-methoxy-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-(16,19-difluoro-8-hydroxy-9-methoxy-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-(16,19-difluoro-8-hydroxy-9-methoxy-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 174019138) is tert-butyl (3S)-4-(16,19-difluoro-8-hydroxy-9-methoxy-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-(16,19-difluoro-8-hydroxy-9-methoxy-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-(16,19-difluoro-8-hydroxy-9-methoxy-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 COC1COC2CCCC(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-9-methoxy-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 YDPMGPNZVCJEBE-FKGZYUOZSA-N. The full InChI is InChI=1S/C35H60F2N6O6/c1-18(2)27-29-20(11-12-38-27)30(44)25(47-7)17-48-24-10-8-9-22(36)26(24)28-23(37)15-21-31(40-33(45)43(29)32(21)39-28)42-14-13-41(16-19(42)3)34(46)49-35(4,5)6/h18-32,38-39,44H,8-17H2,1-7H3,(H,40,45)/t19-,20?,21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?/m0/s1.
What are the key properties of tert-butyl (3S)-4-(16,19-difluoro-8-hydroxy-9-methoxy-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-(16,19-difluoro-8-hydroxy-9-methoxy-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 698.90 g/mol, XLogP of 2.84, 3 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-9-methoxy-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 174019138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).