tert-butyl (4R,7S,8S,9S)-13-chloro-9-ethyl-17-ethylsulfanyl-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate

C24H31ClFN5O2S — CID 169314944

IUPACtert-butyl (4R,7S,8S,9S)-13-chloro-9-ethyl-17-ethylsulfanyl-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate
SMILESCCSc1nc2c3c(nc(Cl)c(F)c3n1)C[C@H](CC)[C@H]1[C@@H]3CC[C@H](CN21)N3C(=O)OC(C)(C)C
InChIInChI=1S/C24H31ClFN5O2S/c1-6-12-10-14-16-18(17(26)20(25)27-14)28-22(34-7-2)29-21(16)30-11-13-8-9-15(19(12)30)31(13)23(32)33-24(3,4)5/h12-13,15,19H,6-11H2,1-5H3/t12-,13+,15-,19-/m0/s1
InChIKeyOXXGGMFDIGXTSV-QPWUGHHJSA-N
MW508.06 g/mol
LogP5.47
Rot. Bonds3

About tert-butyl (4R,7S,8S,9S)-13-chloro-9-ethyl-17-ethylsulfanyl-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate

tert-butyl (4R,7S,8S,9S)-13-chloro-9-ethyl-17-ethylsulfanyl-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate (PubChem CID 169314944) has the molecular formula C24H31ClFN5O2S and a molecular weight of 508.06 g/mol. Its IUPAC name is tert-butyl (4R,7S,8S,9S)-13-chloro-9-ethyl-17-ethylsulfanyl-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R,7S,8S,9S)-13-chloro-9-ethyl-17-ethylsulfanyl-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate
PubChem CID169314944
Molecular FormulaC24H31ClFN5O2S
Molecular Weight508.06 g/mol
Exact Mass507.19
IUPAC Nametert-butyl (4R,7S,8S,9S)-13-chloro-9-ethyl-17-ethylsulfanyl-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate
SMILESCCSc1nc2c3c(nc(Cl)c(F)c3n1)C[C@H](CC)[C@H]1[C@@H]3CC[C@H](CN21)N3C(=O)OC(C)(C)C
InChIInChI=1S/C24H31ClFN5O2S/c1-6-12-10-14-16-18(17(26)20(25)27-14)28-22(34-7-2)29-21(16)30-11-13-8-9-15(19(12)30)31(13)23(32)33-24(3,4)5/h12-13,15,19H,6-11H2,1-5H3/t12-,13+,15-,19-/m0/s1
InChIKeyOXXGGMFDIGXTSV-QPWUGHHJSA-N
XLogP5.47
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.06
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl (4R,7S,8S,9S)-13-chloro-9-ethyl-17-ethylsulfanyl-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,7S,8S,9S)-13-chloro-9-ethyl-17-ethylsulfanyl-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate?
The IUPAC name of tert-butyl (4R,7S,8S,9S)-13-chloro-9-ethyl-17-ethylsulfanyl-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate (CID 169314944) is tert-butyl (4R,7S,8S,9S)-13-chloro-9-ethyl-17-ethylsulfanyl-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate.
What is the SMILES notation for tert-butyl (4R,7S,8S,9S)-13-chloro-9-ethyl-17-ethylsulfanyl-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate?
The canonical SMILES for tert-butyl (4R,7S,8S,9S)-13-chloro-9-ethyl-17-ethylsulfanyl-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate is CCSc1nc2c3c(nc(Cl)c(F)c3n1)C[C@H](CC)[C@H]1[C@@H]3CC[C@H](CN21)N3C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4R,7S,8S,9S)-13-chloro-9-ethyl-17-ethylsulfanyl-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate?
The InChIKey is OXXGGMFDIGXTSV-QPWUGHHJSA-N. The full InChI is InChI=1S/C24H31ClFN5O2S/c1-6-12-10-14-16-18(17(26)20(25)27-14)28-22(34-7-2)29-21(16)30-11-13-8-9-15(19(12)30)31(13)23(32)33-24(3,4)5/h12-13,15,19H,6-11H2,1-5H3/t12-,13+,15-,19-/m0/s1.
What are the key properties of tert-butyl (4R,7S,8S,9S)-13-chloro-9-ethyl-17-ethylsulfanyl-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate?
tert-butyl (4R,7S,8S,9S)-13-chloro-9-ethyl-17-ethylsulfanyl-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate has a molecular weight of 508.06 g/mol, XLogP of 5.47, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R,7S,8S,9S)-13-chloro-9-ethyl-17-ethylsulfanyl-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate is sourced from PubChem (CID 169314944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).