tert-butyl 5-[5-[(2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2H-tetrazol-5-yl)hexyl]-2-pyridinyl]-1,3-dihydroisoindole-2-carboxylate

C30H40N6O4 — CID 118499716

IUPACtert-butyl 5-[5-[(2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2H-tetrazol-5-yl)hexyl]-2-pyridinyl]-1,3-dihydroisoindole-2-carboxylate
SMILESCCC[C@H](C(=O)OC(C)(C)C)[C@H](Cc1ccc(-c2ccc3c(c2)CN(C(=O)OC(C)(C)C)C3)nc1)c1nn[nH]n1
InChIInChI=1S/C30H40N6O4/c1-8-9-23(27(37)39-29(2,3)4)24(26-32-34-35-33-26)14-19-10-13-25(31-16-19)20-11-12-21-17-36(18-22(21)15-20)28(38)40-30(5,6)7/h10-13,15-16,23-24H,8-9,14,17-18H2,1-7H3,(H,32,33,34,35)/t23-,24-/m0/s1
InChIKeyHSCLHTDQYPPAJG-ZEQRLZLVSA-N
MW548.69 g/mol
LogP5.60
Rot. Bonds8

About tert-butyl 5-[5-[(2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2H-tetrazol-5-yl)hexyl]-2-pyridinyl]-1,3-dihydroisoindole-2-carboxylate

tert-butyl 5-[5-[(2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2H-tetrazol-5-yl)hexyl]-2-pyridinyl]-1,3-dihydroisoindole-2-carboxylate (PubChem CID 118499716) has the molecular formula C30H40N6O4 and a molecular weight of 548.69 g/mol. Its IUPAC name is tert-butyl 5-[5-[(2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2H-tetrazol-5-yl)hexyl]-2-pyridinyl]-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[5-[(2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2H-tetrazol-5-yl)hexyl]-2-pyridinyl]-1,3-dihydroisoindole-2-carboxylate
PubChem CID118499716
Molecular FormulaC30H40N6O4
Molecular Weight548.69 g/mol
Exact Mass548.31
IUPAC Nametert-butyl 5-[5-[(2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2H-tetrazol-5-yl)hexyl]-2-pyridinyl]-1,3-dihydroisoindole-2-carboxylate
SMILESCCC[C@H](C(=O)OC(C)(C)C)[C@H](Cc1ccc(-c2ccc3c(c2)CN(C(=O)OC(C)(C)C)C3)nc1)c1nn[nH]n1
InChIInChI=1S/C30H40N6O4/c1-8-9-23(27(37)39-29(2,3)4)24(26-32-34-35-33-26)14-19-10-13-25(31-16-19)20-11-12-21-17-36(18-22(21)15-20)28(38)40-30(5,6)7/h10-13,15-16,23-24H,8-9,14,17-18H2,1-7H3,(H,32,33,34,35)/t23-,24-/m0/s1
InChIKeyHSCLHTDQYPPAJG-ZEQRLZLVSA-N
XLogP5.60
TPSA123.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.69
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 5-[5-[(2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2H-tetrazol-5-yl)hexyl]-2-pyridinyl]-1,3-dihydroisoindole-2-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[(1R)-2-(4-bromophenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoate
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CID 118506561
2-[2-[4-(1,2,3,4-tetrahydroisoquinolin-7-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 123854860
2-[(1S)-1-(2H-tetrazol-5-yl)-2-[6-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]ethyl]pentanoic acid
CID 129240176
2-[(1S)-2-(4-carbamoylphenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 129240231
tert-butyl (2S)-6-cyano-2-[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]hexanoate
CID 118499860
(2R)-2-[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499935
2-[2-[6-(1-methanimidoylpiperidin-4-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 123908853
(2S)-2-[(1S)-2-(2-methylsulfanylpyrimidin-5-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499850
tert-butyl 5-(sulfanylmethyl)-1,3-dihydroisoindole-2-carboxylate
CID 129155247
(2S)-2-[(1S)-2-[3-[3-(aminomethyl)phenyl]phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118506138
tert-butyl 5-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]-1,3-dihydroisoindole-2-carboxylate
CID 162767418

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[5-[(2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2H-tetrazol-5-yl)hexyl]-2-pyridinyl]-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 5-[5-[(2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2H-tetrazol-5-yl)hexyl]-2-pyridinyl]-1,3-dihydroisoindole-2-carboxylate (CID 118499716) is tert-butyl 5-[5-[(2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2H-tetrazol-5-yl)hexyl]-2-pyridinyl]-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[5-[(2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2H-tetrazol-5-yl)hexyl]-2-pyridinyl]-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 5-[5-[(2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2H-tetrazol-5-yl)hexyl]-2-pyridinyl]-1,3-dihydroisoindole-2-carboxylate is CCC[C@H](C(=O)OC(C)(C)C)[C@H](Cc1ccc(-c2ccc3c(c2)CN(C(=O)OC(C)(C)C)C3)nc1)c1nn[nH]n1.
What is the InChIKey of tert-butyl 5-[5-[(2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2H-tetrazol-5-yl)hexyl]-2-pyridinyl]-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is HSCLHTDQYPPAJG-ZEQRLZLVSA-N. The full InChI is InChI=1S/C30H40N6O4/c1-8-9-23(27(37)39-29(2,3)4)24(26-32-34-35-33-26)14-19-10-13-25(31-16-19)20-11-12-21-17-36(18-22(21)15-20)28(38)40-30(5,6)7/h10-13,15-16,23-24H,8-9,14,17-18H2,1-7H3,(H,32,33,34,35)/t23-,24-/m0/s1.
What are the key properties of tert-butyl 5-[5-[(2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2H-tetrazol-5-yl)hexyl]-2-pyridinyl]-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 5-[5-[(2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2H-tetrazol-5-yl)hexyl]-2-pyridinyl]-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 548.69 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[5-[(2S,3S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(2H-tetrazol-5-yl)hexyl]-2-pyridinyl]-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 118499716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).