ditert-butyl (15S)-5-chloro-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-14,17-dicarboxylate

C25H28ClN3O5S — CID 153469271

IUPACditert-butyl (15S)-5-chloro-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-14,17-dicarboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)c2c(sc3ccc4nc(Cl)ccc4c23)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C25H28ClN3O5S/c1-13-12-28(22(31)33-24(2,3)4)19-18-14-8-11-17(26)27-15(14)9-10-16(18)35-20(19)21(30)29(13)23(32)34-25(5,6)7/h8-11,13H,12H2,1-7H3/t13-/m0/s1
InChIKeyHKDWTXUAODBCMJ-ZDUSSCGKSA-N
MW518.04 g/mol
LogP6.62
Rot. Bonds

About ditert-butyl (15S)-5-chloro-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-14,17-dicarboxylate

ditert-butyl (15S)-5-chloro-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-14,17-dicarboxylate (PubChem CID 153469271) has the molecular formula C25H28ClN3O5S and a molecular weight of 518.04 g/mol. Its IUPAC name is ditert-butyl (15S)-5-chloro-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-14,17-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (15S)-5-chloro-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-14,17-dicarboxylate
PubChem CID153469271
Molecular FormulaC25H28ClN3O5S
Molecular Weight518.04 g/mol
Exact Mass517.14
IUPAC Nameditert-butyl (15S)-5-chloro-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-14,17-dicarboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)c2c(sc3ccc4nc(Cl)ccc4c23)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C25H28ClN3O5S/c1-13-12-28(22(31)33-24(2,3)4)19-18-14-8-11-17(26)27-15(14)9-10-16(18)35-20(19)21(30)29(13)23(32)34-25(5,6)7/h8-11,13H,12H2,1-7H3/t13-/m0/s1
InChIKeyHKDWTXUAODBCMJ-ZDUSSCGKSA-N
XLogP6.62
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.04
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze ditert-butyl (15S)-5-chloro-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-14,17-dicarboxylate with MolForge

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Related Compounds

tert-butyl 5-amino-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-17-carboxylate
CID 118936918
ditert-butyl (15R)-5-bromo-15-methyl-13-oxo-11-oxa-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-14,17-dicarboxylate
CID 167483637
ditert-butyl 15,16,16-trideuterio-13-oxo-15-(trideuteriomethyl)-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-14,17-dicarboxylate
CID 153469247
tert-butyl (2R)-7-chloro-2-methyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 146423078
tert-butyl (3E)-3-[[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methylidene]-2-oxopyrrolidine-1-carboxylate
CID 177188718
tert-butyl 3-bromo-6-chloropyrrolo[2,3-b]pyridine-1-carboxylate
CID 163250780
tert-butyl 5-chloropyrrolo[3,2-b]pyridine-1-carboxylate
CID 86689827
tert-butyl 2-chloro-5-oxo-7-(2-phenylethyl)-7,8-dihydro-1,6-naphthyridine-6-carboxylate
CID 164562959
tert-butyl 4-[3-fluoro-4-[(15R)-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl]phenyl]piperazine-1-carboxylate
CID 166461503
tert-butyl (5R)-4-(6-chloro-2-pyridinyl)-5,6-dimethyl-1,4-diazepane-1-carboxylate
CID 167093707
tert-butyl 3-amino-8-chloro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 83763379
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CID 144671243

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (15S)-5-chloro-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-14,17-dicarboxylate?
The IUPAC name of ditert-butyl (15S)-5-chloro-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-14,17-dicarboxylate (CID 153469271) is ditert-butyl (15S)-5-chloro-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-14,17-dicarboxylate.
What is the SMILES notation for ditert-butyl (15S)-5-chloro-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-14,17-dicarboxylate?
The canonical SMILES for ditert-butyl (15S)-5-chloro-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-14,17-dicarboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)c2c(sc3ccc4nc(Cl)ccc4c23)C(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (15S)-5-chloro-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-14,17-dicarboxylate?
The InChIKey is HKDWTXUAODBCMJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C25H28ClN3O5S/c1-13-12-28(22(31)33-24(2,3)4)19-18-14-8-11-17(26)27-15(14)9-10-16(18)35-20(19)21(30)29(13)23(32)34-25(5,6)7/h8-11,13H,12H2,1-7H3/t13-/m0/s1.
What are the key properties of ditert-butyl (15S)-5-chloro-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-14,17-dicarboxylate?
ditert-butyl (15S)-5-chloro-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-14,17-dicarboxylate has a molecular weight of 518.04 g/mol, XLogP of 6.62, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (15S)-5-chloro-15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaene-14,17-dicarboxylate is sourced from PubChem (CID 153469271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).