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

C29H38N4O5 — CID 138606564

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACcyclobutyl (2R,3S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[[(3R)-oxan-3-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
SMILESCc1cc(-c2nc3ccc(CN[C@@H](C(=O)OC4CCC4)[C@H](C)O)cc3n2C[C@H]2CCCOC2)cn(C)c1=O
InChIInChI=1S/C29H38N4O5/c1-18-12-22(16-32(3)28(18)35)27-31-24-10-9-20(13-25(24)33(27)15-21-6-5-11-37-17-21)14-30-26(19(2)34)29(36)38-23-7-4-8-23/h9-10,12-13,16,19,21,23,26,30,34H,4-8,11,14-15,17H2,1-3H3/t19-,21+,26+/m0/s1
InChIKeyXBVGZFQCJRSWBR-JDRJUVJTSA-N
MW522.65 g/mol
LogP3.07
Rot. Bonds9

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

Cyclobutyl (2R,3S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[[(3R)-oxan-3-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate (PubChem CID 138606564) has the molecular formula C29H38N4O5 and a molecular weight of 522.65 g/mol. Its IUPAC name is cyclobutyl (2R,3S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[[(3R)-oxan-3-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate.

Molecular Properties

Compound NameCyclobutyl (2R,3S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[[(3R)-oxan-3-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
PubChem CID138606564
Molecular FormulaC29H38N4O5
Molecular Weight522.65 g/mol
Exact Mass522.28
IUPAC Namecyclobutyl (2R,3S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[[(3R)-oxan-3-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
SMILESCc1cc(-c2nc3ccc(CN[C@@H](C(=O)OC4CCC4)[C@H](C)O)cc3n2C[C@H]2CCCOC2)cn(C)c1=O
InChIInChI=1S/C29H38N4O5/c1-18-12-22(16-32(3)28(18)35)27-31-24-10-9-20(13-25(24)33(27)15-21-6-5-11-37-17-21)14-30-26(19(2)34)29(36)38-23-7-4-8-23/h9-10,12-13,16,19,21,23,26,30,34H,4-8,11,14-15,17H2,1-3H3/t19-,21+,26+/m0/s1
InChIKeyXBVGZFQCJRSWBR-JDRJUVJTSA-N
XLogP3.07
TPSA107.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of Cyclobutyl (2R,3S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[[(3R)-oxan-3-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate?
The IUPAC name of Cyclobutyl (2R,3S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[[(3R)-oxan-3-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate (CID 138606564) is cyclobutyl (2R,3S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[[(3R)-oxan-3-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate.
What is the SMILES notation for Cyclobutyl (2R,3S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[[(3R)-oxan-3-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate?
The canonical SMILES for Cyclobutyl (2R,3S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[[(3R)-oxan-3-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate is Cc1cc(-c2nc3ccc(CN[C@@H](C(=O)OC4CCC4)[C@H](C)O)cc3n2C[C@H]2CCCOC2)cn(C)c1=O.
What is the InChIKey of Cyclobutyl (2R,3S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[[(3R)-oxan-3-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate?
The InChIKey is XBVGZFQCJRSWBR-JDRJUVJTSA-N. The full InChI is InChI=1S/C29H38N4O5/c1-18-12-22(16-32(3)28(18)35)27-31-24-10-9-20(13-25(24)33(27)15-21-6-5-11-37-17-21)14-30-26(19(2)34)29(36)38-23-7-4-8-23/h9-10,12-13,16,19,21,23,26,30,34H,4-8,11,14-15,17H2,1-3H3/t19-,21+,26+/m0/s1.
What are the key properties of Cyclobutyl (2R,3S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[[(3R)-oxan-3-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate?
Cyclobutyl (2R,3S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[[(3R)-oxan-3-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate has a molecular weight of 522.65 g/mol, XLogP of 3.07, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for Cyclobutyl (2R,3S)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-[[(3R)-oxan-3-yl]methyl]benzimidazol-5-yl]methylamino]-3-hydroxybutanoate is sourced from PubChem (CID 138606564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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