tert-butyl 2-[(9S)-7-[4-(3-hydroxyprop-1-ynyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate

C26H28N4O3S — CID 146478902

IUPACtert-butyl 2-[(9S)-7-[4-(3-hydroxyprop-1-ynyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
SMILESCc1sc2c(c1C)C(c1ccc(C#CCO)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2
InChIInChI=1S/C26H28N4O3S/c1-15-16(2)34-25-22(15)23(19-11-9-18(10-12-19)8-7-13-31)27-20(14-21(32)33-26(4,5)6)24-29-28-17(3)30(24)25/h9-12,20,31H,13-14H2,1-6H3/t20-/m0/s1
InChIKeySVDRARONQMNMOU-FQEVSTJZSA-N
MW476.60 g/mol
LogP4.22
Rot. Bonds3

About tert-butyl 2-[(9S)-7-[4-(3-hydroxyprop-1-ynyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate

tert-butyl 2-[(9S)-7-[4-(3-hydroxyprop-1-ynyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate (PubChem CID 146478902) has the molecular formula C26H28N4O3S and a molecular weight of 476.60 g/mol. Its IUPAC name is tert-butyl 2-[(9S)-7-[4-(3-hydroxyprop-1-ynyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(9S)-7-[4-(3-hydroxyprop-1-ynyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
PubChem CID146478902
Molecular FormulaC26H28N4O3S
Molecular Weight476.60 g/mol
Exact Mass476.19
IUPAC Nametert-butyl 2-[(9S)-7-[4-(3-hydroxyprop-1-ynyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate
SMILESCc1sc2c(c1C)C(c1ccc(C#CCO)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2
InChIInChI=1S/C26H28N4O3S/c1-15-16(2)34-25-22(15)23(19-11-9-18(10-12-19)8-7-13-31)27-20(14-21(32)33-26(4,5)6)24-29-28-17(3)30(24)25/h9-12,20,31H,13-14H2,1-6H3/t20-/m0/s1
InChIKeySVDRARONQMNMOU-FQEVSTJZSA-N
XLogP4.22
TPSA89.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl 2-[(9S)-7-[4-(3-hydroxyprop-1-ynyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(9S)-7-[4-(3-hydroxyprop-1-ynyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate?
The IUPAC name of tert-butyl 2-[(9S)-7-[4-(3-hydroxyprop-1-ynyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate (CID 146478902) is tert-butyl 2-[(9S)-7-[4-(3-hydroxyprop-1-ynyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(9S)-7-[4-(3-hydroxyprop-1-ynyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate?
The canonical SMILES for tert-butyl 2-[(9S)-7-[4-(3-hydroxyprop-1-ynyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate is Cc1sc2c(c1C)C(c1ccc(C#CCO)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2.
What is the InChIKey of tert-butyl 2-[(9S)-7-[4-(3-hydroxyprop-1-ynyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate?
The InChIKey is SVDRARONQMNMOU-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H28N4O3S/c1-15-16(2)34-25-22(15)23(19-11-9-18(10-12-19)8-7-13-31)27-20(14-21(32)33-26(4,5)6)24-29-28-17(3)30(24)25/h9-12,20,31H,13-14H2,1-6H3/t20-/m0/s1.
What are the key properties of tert-butyl 2-[(9S)-7-[4-(3-hydroxyprop-1-ynyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate?
tert-butyl 2-[(9S)-7-[4-(3-hydroxyprop-1-ynyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate has a molecular weight of 476.60 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(9S)-7-[4-(3-hydroxyprop-1-ynyl)phenyl]-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetate is sourced from PubChem (CID 146478902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).