N-[1-[[(3R)-1-[(E)-2-cyano-4-ethoxy-4-methylpent-2-enoyl]pyrrolidin-3-yl]methyl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide

C32H43N7O4 — CID 73330670

IUPACN-[1-[[(3R)-1-[(E)-2-cyano-4-ethoxy-4-methylpent-2-enoyl]pyrrolidin-3-yl]methyl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide
SMILESCCOC(C)(C)/C=C(\C#N)C(=O)N1CC[C@H](Cn2c(NC(=O)c3ccno3)nc3cc(CN[C@@H](C)C(C)(C)C)ccc32)C1
InChIInChI=1S/C32H43N7O4/c1-8-42-32(6,7)16-24(17-33)29(41)38-14-12-23(19-38)20-39-26-10-9-22(18-34-21(2)31(3,4)5)15-25(26)36-30(39)37-28(40)27-11-13-35-43-27/h9-11,13,15-16,21,23,34H,8,12,14,18-20H2,1-7H3,(H,36,37,40)/b24-16+/t21-,23-/m0/s1
InChIKeyXSLYJPFZBPVGAV-GFBSHGFTSA-N
MW589.74 g/mol
LogP4.91
Rot. Bonds11

About N-[1-[[(3R)-1-[(E)-2-cyano-4-ethoxy-4-methylpent-2-enoyl]pyrrolidin-3-yl]methyl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide

N-[1-[[(3R)-1-[(E)-2-cyano-4-ethoxy-4-methylpent-2-enoyl]pyrrolidin-3-yl]methyl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide (PubChem CID 73330670) has the molecular formula C32H43N7O4 and a molecular weight of 589.74 g/mol. Its IUPAC name is N-[1-[[(3R)-1-[(E)-2-cyano-4-ethoxy-4-methylpent-2-enoyl]pyrrolidin-3-yl]methyl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[[(3R)-1-[(E)-2-cyano-4-ethoxy-4-methylpent-2-enoyl]pyrrolidin-3-yl]methyl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide
PubChem CID73330670
Molecular FormulaC32H43N7O4
Molecular Weight589.74 g/mol
Exact Mass589.34
IUPAC NameN-[1-[[(3R)-1-[(E)-2-cyano-4-ethoxy-4-methylpent-2-enoyl]pyrrolidin-3-yl]methyl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide
SMILESCCOC(C)(C)/C=C(\C#N)C(=O)N1CC[C@H](Cn2c(NC(=O)c3ccno3)nc3cc(CN[C@@H](C)C(C)(C)C)ccc32)C1
InChIInChI=1S/C32H43N7O4/c1-8-42-32(6,7)16-24(17-33)29(41)38-14-12-23(19-38)20-39-26-10-9-22(18-34-21(2)31(3,4)5)15-25(26)36-30(39)37-28(40)27-11-13-35-43-27/h9-11,13,15-16,21,23,34H,8,12,14,18-20H2,1-7H3,(H,36,37,40)/b24-16+/t21-,23-/m0/s1
InChIKeyXSLYJPFZBPVGAV-GFBSHGFTSA-N
XLogP4.91
TPSA138.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.74
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[(3R)-1-[(E)-2-cyano-4-ethoxy-4-methylpent-2-enoyl]pyrrolidin-3-yl]methyl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[1-[[(3R)-1-[(E)-2-cyano-4-ethoxy-4-methylpent-2-enoyl]pyrrolidin-3-yl]methyl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide (CID 73330670) is N-[1-[[(3R)-1-[(E)-2-cyano-4-ethoxy-4-methylpent-2-enoyl]pyrrolidin-3-yl]methyl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[1-[[(3R)-1-[(E)-2-cyano-4-ethoxy-4-methylpent-2-enoyl]pyrrolidin-3-yl]methyl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[1-[[(3R)-1-[(E)-2-cyano-4-ethoxy-4-methylpent-2-enoyl]pyrrolidin-3-yl]methyl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide is CCOC(C)(C)/C=C(\C#N)C(=O)N1CC[C@H](Cn2c(NC(=O)c3ccno3)nc3cc(CN[C@@H](C)C(C)(C)C)ccc32)C1.
What is the InChIKey of N-[1-[[(3R)-1-[(E)-2-cyano-4-ethoxy-4-methylpent-2-enoyl]pyrrolidin-3-yl]methyl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide?
The InChIKey is XSLYJPFZBPVGAV-GFBSHGFTSA-N. The full InChI is InChI=1S/C32H43N7O4/c1-8-42-32(6,7)16-24(17-33)29(41)38-14-12-23(19-38)20-39-26-10-9-22(18-34-21(2)31(3,4)5)15-25(26)36-30(39)37-28(40)27-11-13-35-43-27/h9-11,13,15-16,21,23,34H,8,12,14,18-20H2,1-7H3,(H,36,37,40)/b24-16+/t21-,23-/m0/s1.
What are the key properties of N-[1-[[(3R)-1-[(E)-2-cyano-4-ethoxy-4-methylpent-2-enoyl]pyrrolidin-3-yl]methyl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide?
N-[1-[[(3R)-1-[(E)-2-cyano-4-ethoxy-4-methylpent-2-enoyl]pyrrolidin-3-yl]methyl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide has a molecular weight of 589.74 g/mol, XLogP of 4.91, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(3R)-1-[(E)-2-cyano-4-ethoxy-4-methylpent-2-enoyl]pyrrolidin-3-yl]methyl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 73330670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).