N-[1-[[(2R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide

C30H39N7O3 — CID 73332148

IUPACN-[1-[[(2R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide
SMILESCC(C)(C)/C=C(\C#N)C(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccno2)nc2cc(CNCC(C)(C)C)ccc21
InChIInChI=1S/C30H39N7O3/c1-29(2,3)15-21(16-31)27(39)36-13-7-8-22(36)18-37-24-10-9-20(17-32-19-30(4,5)6)14-23(24)34-28(37)35-26(38)25-11-12-33-40-25/h9-12,14-15,22,32H,7-8,13,17-19H2,1-6H3,(H,34,35,38)/b21-15+/t22-/m1/s1
InChIKeyQACOWUHCAADHOL-ONQWYEKWSA-N
MW545.69 g/mol
LogP4.90
Rot. Bonds8

About N-[1-[[(2R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide

N-[1-[[(2R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide (PubChem CID 73332148) has the molecular formula C30H39N7O3 and a molecular weight of 545.69 g/mol. Its IUPAC name is N-[1-[[(2R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[[(2R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide
PubChem CID73332148
Molecular FormulaC30H39N7O3
Molecular Weight545.69 g/mol
Exact Mass545.31
IUPAC NameN-[1-[[(2R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide
SMILESCC(C)(C)/C=C(\C#N)C(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccno2)nc2cc(CNCC(C)(C)C)ccc21
InChIInChI=1S/C30H39N7O3/c1-29(2,3)15-21(16-31)27(39)36-13-7-8-22(36)18-37-24-10-9-20(17-32-19-30(4,5)6)14-23(24)34-28(37)35-26(38)25-11-12-33-40-25/h9-12,14-15,22,32H,7-8,13,17-19H2,1-6H3,(H,34,35,38)/b21-15+/t22-/m1/s1
InChIKeyQACOWUHCAADHOL-ONQWYEKWSA-N
XLogP4.90
TPSA129.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.69
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[[(2R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[1-[[(2R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide (CID 73332148) is N-[1-[[(2R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[1-[[(2R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[1-[[(2R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide is CC(C)(C)/C=C(\C#N)C(=O)N1CCC[C@@H]1Cn1c(NC(=O)c2ccno2)nc2cc(CNCC(C)(C)C)ccc21.
What is the InChIKey of N-[1-[[(2R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide?
The InChIKey is QACOWUHCAADHOL-ONQWYEKWSA-N. The full InChI is InChI=1S/C30H39N7O3/c1-29(2,3)15-21(16-31)27(39)36-13-7-8-22(36)18-37-24-10-9-20(17-32-19-30(4,5)6)14-23(24)34-28(37)35-26(38)25-11-12-33-40-25/h9-12,14-15,22,32H,7-8,13,17-19H2,1-6H3,(H,34,35,38)/b21-15+/t22-/m1/s1.
What are the key properties of N-[1-[[(2R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide?
N-[1-[[(2R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide has a molecular weight of 545.69 g/mol, XLogP of 4.90, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(2R)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 73332148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).