tert-butyl N-[3,3-dimethoxy-2-oxo-1-[[1-[[(1R,2S,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]indol-5-yl]carbamate

C30H41N5O10 — CID 166441637

IUPACtert-butyl N-[3,3-dimethoxy-2-oxo-1-[[1-[[(1R,2S,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]indol-5-yl]carbamate
SMILESCOC1(OC)C(=O)N(Cc2cn(C[C@H]3O[C@H]4OC(C)(C)O[C@H]4[C@@H]4OC(C)(C)O[C@@H]43)nn2)c2ccc(NC(=O)OC(C)(C)C)cc21
InChIInChI=1S/C30H41N5O10/c1-27(2,3)45-26(37)31-16-10-11-19-18(12-16)30(38-8,39-9)25(36)35(19)14-17-13-34(33-32-17)15-20-21-22(42-28(4,5)41-21)23-24(40-20)44-29(6,7)43-23/h10-13,20-24H,14-15H2,1-9H3,(H,31,37)/t20-,21-,22-,23+,24+/m1/s1
InChIKeyKQBOBASPUMJLNR-VDLPQLTJSA-N
MW631.68 g/mol
LogP3.01
Rot. Bonds7

About tert-butyl N-[3,3-dimethoxy-2-oxo-1-[[1-[[(1R,2S,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]indol-5-yl]carbamate

tert-butyl N-[3,3-dimethoxy-2-oxo-1-[[1-[[(1R,2S,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]indol-5-yl]carbamate (PubChem CID 166441637) has the molecular formula C30H41N5O10 and a molecular weight of 631.68 g/mol. Its IUPAC name is tert-butyl N-[3,3-dimethoxy-2-oxo-1-[[1-[[(1R,2S,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]indol-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3,3-dimethoxy-2-oxo-1-[[1-[[(1R,2S,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]indol-5-yl]carbamate
PubChem CID166441637
Molecular FormulaC30H41N5O10
Molecular Weight631.68 g/mol
Exact Mass631.29
IUPAC Nametert-butyl N-[3,3-dimethoxy-2-oxo-1-[[1-[[(1R,2S,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]indol-5-yl]carbamate
SMILESCOC1(OC)C(=O)N(Cc2cn(C[C@H]3O[C@H]4OC(C)(C)O[C@H]4[C@@H]4OC(C)(C)O[C@@H]43)nn2)c2ccc(NC(=O)OC(C)(C)C)cc21
InChIInChI=1S/C30H41N5O10/c1-27(2,3)45-26(37)31-16-10-11-19-18(12-16)30(38-8,39-9)25(36)35(19)14-17-13-34(33-32-17)15-20-21-22(42-28(4,5)41-21)23-24(40-20)44-29(6,7)43-23/h10-13,20-24H,14-15H2,1-9H3,(H,31,37)/t20-,21-,22-,23+,24+/m1/s1
InChIKeyKQBOBASPUMJLNR-VDLPQLTJSA-N
XLogP3.01
TPSA153.96 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.68
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze tert-butyl N-[3,3-dimethoxy-2-oxo-1-[[1-[[(1R,2S,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]indol-5-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3,3-dimethoxy-2-oxo-1-[[1-[[(1R,2S,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]indol-5-yl]carbamate?
The IUPAC name of tert-butyl N-[3,3-dimethoxy-2-oxo-1-[[1-[[(1R,2S,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]indol-5-yl]carbamate (CID 166441637) is tert-butyl N-[3,3-dimethoxy-2-oxo-1-[[1-[[(1R,2S,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]indol-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3,3-dimethoxy-2-oxo-1-[[1-[[(1R,2S,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]indol-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[3,3-dimethoxy-2-oxo-1-[[1-[[(1R,2S,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]indol-5-yl]carbamate is COC1(OC)C(=O)N(Cc2cn(C[C@H]3O[C@H]4OC(C)(C)O[C@H]4[C@@H]4OC(C)(C)O[C@@H]43)nn2)c2ccc(NC(=O)OC(C)(C)C)cc21.
What is the InChIKey of tert-butyl N-[3,3-dimethoxy-2-oxo-1-[[1-[[(1R,2S,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]indol-5-yl]carbamate?
The InChIKey is KQBOBASPUMJLNR-VDLPQLTJSA-N. The full InChI is InChI=1S/C30H41N5O10/c1-27(2,3)45-26(37)31-16-10-11-19-18(12-16)30(38-8,39-9)25(36)35(19)14-17-13-34(33-32-17)15-20-21-22(42-28(4,5)41-21)23-24(40-20)44-29(6,7)43-23/h10-13,20-24H,14-15H2,1-9H3,(H,31,37)/t20-,21-,22-,23+,24+/m1/s1.
What are the key properties of tert-butyl N-[3,3-dimethoxy-2-oxo-1-[[1-[[(1R,2S,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]indol-5-yl]carbamate?
tert-butyl N-[3,3-dimethoxy-2-oxo-1-[[1-[[(1R,2S,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]indol-5-yl]carbamate has a molecular weight of 631.68 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3,3-dimethoxy-2-oxo-1-[[1-[[(1R,2S,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]triazol-4-yl]methyl]indol-5-yl]carbamate is sourced from PubChem (CID 166441637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).