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

C28H40N4O5 — CID 139566681

IUPACtert-butyl (3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxybutan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
SMILESCCC(COC)n1c(-c2cc(C)c(=O)n(C)c2)nc2cc(CNC(C(=O)OC(C)(C)C)[C@@H](C)O)ccc21
InChIInChI=1S/C28H40N4O5/c1-9-21(16-36-8)32-23-11-10-19(14-29-24(18(3)33)27(35)37-28(4,5)6)13-22(23)30-25(32)20-12-17(2)26(34)31(7)15-20/h10-13,15,18,21,24,29,33H,9,14,16H2,1-8H3/t18-,21?,24?/m1/s1
InChIKeySNPCVZPOGAAXGI-ZGYBWILLSA-N
MW512.65 g/mol
LogP3.49
Rot. Bonds10

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

tert-butyl (3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxybutan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate (PubChem CID 139566681) has the molecular formula C28H40N4O5 and a molecular weight of 512.65 g/mol. Its IUPAC name is tert-butyl (3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxybutan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate.

Molecular Properties

Compound Nametert-butyl (3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxybutan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
PubChem CID139566681
Molecular FormulaC28H40N4O5
Molecular Weight512.65 g/mol
Exact Mass512.30
IUPAC Nametert-butyl (3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxybutan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
SMILESCCC(COC)n1c(-c2cc(C)c(=O)n(C)c2)nc2cc(CNC(C(=O)OC(C)(C)C)[C@@H](C)O)ccc21
InChIInChI=1S/C28H40N4O5/c1-9-21(16-36-8)32-23-11-10-19(14-29-24(18(3)33)27(35)37-28(4,5)6)13-22(23)30-25(32)20-12-17(2)26(34)31(7)15-20/h10-13,15,18,21,24,29,33H,9,14,16H2,1-8H3/t18-,21?,24?/m1/s1
InChIKeySNPCVZPOGAAXGI-ZGYBWILLSA-N
XLogP3.49
TPSA107.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.65
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxybutan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate?
The IUPAC name of tert-butyl (3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxybutan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate (CID 139566681) is tert-butyl (3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxybutan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate.
What is the SMILES notation for tert-butyl (3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxybutan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate?
The canonical SMILES for tert-butyl (3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxybutan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate is CCC(COC)n1c(-c2cc(C)c(=O)n(C)c2)nc2cc(CNC(C(=O)OC(C)(C)C)[C@@H](C)O)ccc21.
What is the InChIKey of tert-butyl (3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxybutan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate?
The InChIKey is SNPCVZPOGAAXGI-ZGYBWILLSA-N. The full InChI is InChI=1S/C28H40N4O5/c1-9-21(16-36-8)32-23-11-10-19(14-29-24(18(3)33)27(35)37-28(4,5)6)13-22(23)30-25(32)20-12-17(2)26(34)31(7)15-20/h10-13,15,18,21,24,29,33H,9,14,16H2,1-8H3/t18-,21?,24?/m1/s1.
What are the key properties of tert-butyl (3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxybutan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate?
tert-butyl (3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxybutan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate has a molecular weight of 512.65 g/mol, XLogP of 3.49, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxybutan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate is sourced from PubChem (CID 139566681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).