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

C28H38N4O5 — CID 122538777

IUPACcyclobutyl (2S,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(CN[C@H](C(=O)OC3CCC3)[C@@H](C)O)ccc21
InChIInChI=1S/C28H38N4O5/c1-6-21(16-36-5)32-24-11-10-19(14-29-25(18(3)33)28(35)37-22-8-7-9-22)13-23(24)30-26(32)20-12-17(2)27(34)31(4)15-20/h10-13,15,18,21-22,25,29,33H,6-9,14,16H2,1-5H3/t18-,21?,25+/m1/s1
InChIKeyCCDFJPAYVKQAHZ-HAHAVBSDSA-N
MW510.64 g/mol
LogP3.24
Rot. Bonds11

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

cyclobutyl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxybutan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate (PubChem CID 122538777) has the molecular formula C28H38N4O5 and a molecular weight of 510.64 g/mol. Its IUPAC name is cyclobutyl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxybutan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate.

Molecular Properties

Compound Namecyclobutyl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxybutan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
PubChem CID122538777
Molecular FormulaC28H38N4O5
Molecular Weight510.64 g/mol
Exact Mass510.28
IUPAC Namecyclobutyl (2S,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(CN[C@H](C(=O)OC3CCC3)[C@@H](C)O)ccc21
InChIInChI=1S/C28H38N4O5/c1-6-21(16-36-5)32-24-11-10-19(14-29-25(18(3)33)28(35)37-22-8-7-9-22)13-23(24)30-26(32)20-12-17(2)27(34)31(4)15-20/h10-13,15,18,21-22,25,29,33H,6-9,14,16H2,1-5H3/t18-,21?,25+/m1/s1
InChIKeyCCDFJPAYVKQAHZ-HAHAVBSDSA-N
XLogP3.24
TPSA107.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze cyclobutyl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxybutan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclobutyl (2S,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 cyclobutyl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxybutan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate (CID 122538777) is cyclobutyl (2S,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 cyclobutyl (2S,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 cyclobutyl (2S,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(CN[C@H](C(=O)OC3CCC3)[C@@H](C)O)ccc21.
What is the InChIKey of cyclobutyl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxybutan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate?
The InChIKey is CCDFJPAYVKQAHZ-HAHAVBSDSA-N. The full InChI is InChI=1S/C28H38N4O5/c1-6-21(16-36-5)32-24-11-10-19(14-29-25(18(3)33)28(35)37-22-8-7-9-22)13-23(24)30-26(32)20-12-17(2)27(34)31(4)15-20/h10-13,15,18,21-22,25,29,33H,6-9,14,16H2,1-5H3/t18-,21?,25+/m1/s1.
What are the key properties of cyclobutyl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(1-methoxybutan-2-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate?
cyclobutyl (2S,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 510.64 g/mol, XLogP of 3.24, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl (2S,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 122538777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).