tert-butyl 2-[[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]methylidene]-6-azaspiro[3.5]nonane-6-carboxylate

C35H40N6O3S — CID 171070921

IUPACtert-butyl 2-[[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]methylidene]-6-azaspiro[3.5]nonane-6-carboxylate
SMILESCc1sc2c(c1C)C(c1ccc(C=C3CC4(CCCN(C(=O)OC(C)(C)C)C4)C3)cc1)=N[C@@H](Cc1ncco1)c1nnc(C)n1-2
InChIInChI=1S/C35H40N6O3S/c1-21-22(2)45-32-29(21)30(37-27(17-28-36-13-15-43-28)31-39-38-23(3)41(31)32)26-10-8-24(9-11-26)16-25-18-35(19-25)12-7-14-40(20-35)33(42)44-34(4,5)6/h8-11,13,15-16,27H,7,12,14,17-20H2,1-6H3/b25-16-/t27-,35?/m0/s1
InChIKeyJLJJRTYVIYAOQO-XYNDWHFNSA-N
MW624.81 g/mol
LogP7.57
Rot. Bonds4

About tert-butyl 2-[[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]methylidene]-6-azaspiro[3.5]nonane-6-carboxylate

tert-butyl 2-[[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]methylidene]-6-azaspiro[3.5]nonane-6-carboxylate (PubChem CID 171070921) has the molecular formula C35H40N6O3S and a molecular weight of 624.81 g/mol. Its IUPAC name is tert-butyl 2-[[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]methylidene]-6-azaspiro[3.5]nonane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]methylidene]-6-azaspiro[3.5]nonane-6-carboxylate
PubChem CID171070921
Molecular FormulaC35H40N6O3S
Molecular Weight624.81 g/mol
Exact Mass624.29
IUPAC Nametert-butyl 2-[[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]methylidene]-6-azaspiro[3.5]nonane-6-carboxylate
SMILESCc1sc2c(c1C)C(c1ccc(C=C3CC4(CCCN(C(=O)OC(C)(C)C)C4)C3)cc1)=N[C@@H](Cc1ncco1)c1nnc(C)n1-2
InChIInChI=1S/C35H40N6O3S/c1-21-22(2)45-32-29(21)30(37-27(17-28-36-13-15-43-28)31-39-38-23(3)41(31)32)26-10-8-24(9-11-26)16-25-18-35(19-25)12-7-14-40(20-35)33(42)44-34(4,5)6/h8-11,13,15-16,27H,7,12,14,17-20H2,1-6H3/b25-16-/t27-,35?/m0/s1
InChIKeyJLJJRTYVIYAOQO-XYNDWHFNSA-N
XLogP7.57
TPSA98.64 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.81
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 2-[[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]methylidene]-6-azaspiro[3.5]nonane-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]methylidene]-6-azaspiro[3.5]nonane-6-carboxylate?
The IUPAC name of tert-butyl 2-[[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]methylidene]-6-azaspiro[3.5]nonane-6-carboxylate (CID 171070921) is tert-butyl 2-[[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]methylidene]-6-azaspiro[3.5]nonane-6-carboxylate.
What is the SMILES notation for tert-butyl 2-[[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]methylidene]-6-azaspiro[3.5]nonane-6-carboxylate?
The canonical SMILES for tert-butyl 2-[[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]methylidene]-6-azaspiro[3.5]nonane-6-carboxylate is Cc1sc2c(c1C)C(c1ccc(C=C3CC4(CCCN(C(=O)OC(C)(C)C)C4)C3)cc1)=N[C@@H](Cc1ncco1)c1nnc(C)n1-2.
What is the InChIKey of tert-butyl 2-[[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]methylidene]-6-azaspiro[3.5]nonane-6-carboxylate?
The InChIKey is JLJJRTYVIYAOQO-XYNDWHFNSA-N. The full InChI is InChI=1S/C35H40N6O3S/c1-21-22(2)45-32-29(21)30(37-27(17-28-36-13-15-43-28)31-39-38-23(3)41(31)32)26-10-8-24(9-11-26)16-25-18-35(19-25)12-7-14-40(20-35)33(42)44-34(4,5)6/h8-11,13,15-16,27H,7,12,14,17-20H2,1-6H3/b25-16-/t27-,35?/m0/s1.
What are the key properties of tert-butyl 2-[[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]methylidene]-6-azaspiro[3.5]nonane-6-carboxylate?
tert-butyl 2-[[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]methylidene]-6-azaspiro[3.5]nonane-6-carboxylate has a molecular weight of 624.81 g/mol, XLogP of 7.57, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]methylidene]-6-azaspiro[3.5]nonane-6-carboxylate is sourced from PubChem (CID 171070921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).