tert-butyl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[[(2R)-oxan-2-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate

C29H40N4O5 — CID 140843618

IUPACtert-butyl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[[(2R)-oxan-2-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
SMILESCc1cc(-c2nc3ccc(CN[C@H](C(=O)OC(C)(C)C)[C@@H](C)O)cc3n2C[C@H]2CCCCO2)cn(C)c1=O
InChIInChI=1S/C29H40N4O5/c1-18-13-21(16-32(6)27(18)35)26-31-23-11-10-20(14-24(23)33(26)17-22-9-7-8-12-37-22)15-30-25(19(2)34)28(36)38-29(3,4)5/h10-11,13-14,16,19,22,25,30,34H,7-9,12,15,17H2,1-6H3/t19-,22-,25+/m1/s1
InChIKeyLYAOIOFGKHMZKD-QNIAMRLHSA-N
MW524.66 g/mol
LogP3.46
Rot. Bonds8

About tert-butyl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[[(2R)-oxan-2-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate

tert-butyl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[[(2R)-oxan-2-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate (PubChem CID 140843618) has the molecular formula C29H40N4O5 and a molecular weight of 524.66 g/mol. Its IUPAC name is tert-butyl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[[(2R)-oxan-2-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[[(2R)-oxan-2-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
PubChem CID140843618
Molecular FormulaC29H40N4O5
Molecular Weight524.66 g/mol
Exact Mass524.30
IUPAC Nametert-butyl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[[(2R)-oxan-2-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
SMILESCc1cc(-c2nc3ccc(CN[C@H](C(=O)OC(C)(C)C)[C@@H](C)O)cc3n2C[C@H]2CCCCO2)cn(C)c1=O
InChIInChI=1S/C29H40N4O5/c1-18-13-21(16-32(6)27(18)35)26-31-23-11-10-20(14-24(23)33(26)17-22-9-7-8-12-37-22)15-30-25(19(2)34)28(36)38-29(3,4)5/h10-11,13-14,16,19,22,25,30,34H,7-9,12,15,17H2,1-6H3/t19-,22-,25+/m1/s1
InChIKeyLYAOIOFGKHMZKD-QNIAMRLHSA-N
XLogP3.46
TPSA107.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.66
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[[(2R)-oxan-2-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[[(2R)-oxan-2-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate?
The IUPAC name of tert-butyl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[[(2R)-oxan-2-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate (CID 140843618) is tert-butyl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[[(2R)-oxan-2-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate.
What is the SMILES notation for tert-butyl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[[(2R)-oxan-2-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate?
The canonical SMILES for tert-butyl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[[(2R)-oxan-2-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate is Cc1cc(-c2nc3ccc(CN[C@H](C(=O)OC(C)(C)C)[C@@H](C)O)cc3n2C[C@H]2CCCCO2)cn(C)c1=O.
What is the InChIKey of tert-butyl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[[(2R)-oxan-2-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate?
The InChIKey is LYAOIOFGKHMZKD-QNIAMRLHSA-N. The full InChI is InChI=1S/C29H40N4O5/c1-18-13-21(16-32(6)27(18)35)26-31-23-11-10-20(14-24(23)33(26)17-22-9-7-8-12-37-22)15-30-25(19(2)34)28(36)38-29(3,4)5/h10-11,13-14,16,19,22,25,30,34H,7-9,12,15,17H2,1-6H3/t19-,22-,25+/m1/s1.
What are the key properties of tert-butyl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[[(2R)-oxan-2-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate?
tert-butyl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[[(2R)-oxan-2-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate has a molecular weight of 524.66 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[[(2R)-oxan-2-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate is sourced from PubChem (CID 140843618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).