tert-butyl (4R,7S,8S,9S)-13-chloro-9-ethyl-17-ethylsulfanyl-14-fluoro-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate

C23H29ClFN5O3S — CID 169315716

IUPACtert-butyl (4R,7S,8S,9S)-13-chloro-9-ethyl-17-ethylsulfanyl-14-fluoro-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate
SMILESCCSc1nc2c3c(nc(Cl)c(F)c3n1)O[C@@H](CC)[C@@H]1[C@@H]3CC[C@H](CN21)N3C(=O)OC(C)(C)C
InChIInChI=1S/C23H29ClFN5O3S/c1-6-13-17-12-9-8-11(30(12)22(31)33-23(3,4)5)10-29(17)19-14-16(26-21(28-19)34-7-2)15(25)18(24)27-20(14)32-13/h11-13,17H,6-10H2,1-5H3/t11-,12+,13+,17+/m1/s1
InChIKeyCZGOAHAWWINGNV-XREXNNHRSA-N
MW510.04 g/mol
LogP5.06
Rot. Bonds3

About tert-butyl (4R,7S,8S,9S)-13-chloro-9-ethyl-17-ethylsulfanyl-14-fluoro-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate

tert-butyl (4R,7S,8S,9S)-13-chloro-9-ethyl-17-ethylsulfanyl-14-fluoro-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate (PubChem CID 169315716) has the molecular formula C23H29ClFN5O3S and a molecular weight of 510.04 g/mol. Its IUPAC name is tert-butyl (4R,7S,8S,9S)-13-chloro-9-ethyl-17-ethylsulfanyl-14-fluoro-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R,7S,8S,9S)-13-chloro-9-ethyl-17-ethylsulfanyl-14-fluoro-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate
PubChem CID169315716
Molecular FormulaC23H29ClFN5O3S
Molecular Weight510.04 g/mol
Exact Mass509.17
IUPAC Nametert-butyl (4R,7S,8S,9S)-13-chloro-9-ethyl-17-ethylsulfanyl-14-fluoro-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate
SMILESCCSc1nc2c3c(nc(Cl)c(F)c3n1)O[C@@H](CC)[C@@H]1[C@@H]3CC[C@H](CN21)N3C(=O)OC(C)(C)C
InChIInChI=1S/C23H29ClFN5O3S/c1-6-13-17-12-9-8-11(30(12)22(31)33-23(3,4)5)10-29(17)19-14-16(26-21(28-19)34-7-2)15(25)18(24)27-20(14)32-13/h11-13,17H,6-10H2,1-5H3/t11-,12+,13+,17+/m1/s1
InChIKeyCZGOAHAWWINGNV-XREXNNHRSA-N
XLogP5.06
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.04
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,7S,8S,9S)-13-chloro-9-ethyl-17-ethylsulfanyl-14-fluoro-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate?
The IUPAC name of tert-butyl (4R,7S,8S,9S)-13-chloro-9-ethyl-17-ethylsulfanyl-14-fluoro-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate (CID 169315716) is tert-butyl (4R,7S,8S,9S)-13-chloro-9-ethyl-17-ethylsulfanyl-14-fluoro-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate.
What is the SMILES notation for tert-butyl (4R,7S,8S,9S)-13-chloro-9-ethyl-17-ethylsulfanyl-14-fluoro-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate?
The canonical SMILES for tert-butyl (4R,7S,8S,9S)-13-chloro-9-ethyl-17-ethylsulfanyl-14-fluoro-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate is CCSc1nc2c3c(nc(Cl)c(F)c3n1)O[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-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate?
The InChIKey is CZGOAHAWWINGNV-XREXNNHRSA-N. The full InChI is InChI=1S/C23H29ClFN5O3S/c1-6-13-17-12-9-8-11(30(12)22(31)33-23(3,4)5)10-29(17)19-14-16(26-21(28-19)34-7-2)15(25)18(24)27-20(14)32-13/h11-13,17H,6-10H2,1-5H3/t11-,12+,13+,17+/m1/s1.
What are the key properties of tert-butyl (4R,7S,8S,9S)-13-chloro-9-ethyl-17-ethylsulfanyl-14-fluoro-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate?
tert-butyl (4R,7S,8S,9S)-13-chloro-9-ethyl-17-ethylsulfanyl-14-fluoro-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate has a molecular weight of 510.04 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 8 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-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate is sourced from PubChem (CID 169315716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).