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

C31H41N7O3 — CID 73330671

IUPACN-[1-[[(3S)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]pyrrolidin-3-yl]methyl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide
SMILESC[C@H](NCc1ccc2c(c1)nc(NC(=O)c1ccno1)n2C[C@@H]1CCN(C(=O)/C(C#N)=C/C(C)(C)C)C1)C(C)(C)C
InChIInChI=1S/C31H41N7O3/c1-20(31(5,6)7)33-17-21-8-9-25-24(14-21)35-29(36-27(39)26-10-12-34-41-26)38(25)19-22-11-13-37(18-22)28(40)23(16-32)15-30(2,3)4/h8-10,12,14-15,20,22,33H,11,13,17-19H2,1-7H3,(H,35,36,39)/b23-15+/t20-,22+/m0/s1
InChIKeyYHBKVUXNMFCOFE-VLKXPGFESA-N
MW559.72 g/mol
LogP5.15
Rot. Bonds8

About N-[1-[[(3S)-1-[(E)-2-cyano-4,4-dimethylpent-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-[[(3S)-1-[(E)-2-cyano-4,4-dimethylpent-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 73330671) has the molecular formula C31H41N7O3 and a molecular weight of 559.72 g/mol. Its IUPAC name is N-[1-[[(3S)-1-[(E)-2-cyano-4,4-dimethylpent-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-[[(3S)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]pyrrolidin-3-yl]methyl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide
PubChem CID73330671
Molecular FormulaC31H41N7O3
Molecular Weight559.72 g/mol
Exact Mass559.33
IUPAC NameN-[1-[[(3S)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]pyrrolidin-3-yl]methyl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide
SMILESC[C@H](NCc1ccc2c(c1)nc(NC(=O)c1ccno1)n2C[C@@H]1CCN(C(=O)/C(C#N)=C/C(C)(C)C)C1)C(C)(C)C
InChIInChI=1S/C31H41N7O3/c1-20(31(5,6)7)33-17-21-8-9-25-24(14-21)35-29(36-27(39)26-10-12-34-41-26)38(25)19-22-11-13-37(18-22)28(40)23(16-32)15-30(2,3)4/h8-10,12,14-15,20,22,33H,11,13,17-19H2,1-7H3,(H,35,36,39)/b23-15+/t20-,22+/m0/s1
InChIKeyYHBKVUXNMFCOFE-VLKXPGFESA-N
XLogP5.15
TPSA129.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.72
LogP ≤ 55.15
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'}

Analyze N-[1-[[(3S)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]pyrrolidin-3-yl]methyl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[(3S)-1-[(E)-2-cyano-4,4-dimethylpent-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-[[(3S)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]pyrrolidin-3-yl]methyl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide (CID 73330671) is N-[1-[[(3S)-1-[(E)-2-cyano-4,4-dimethylpent-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-[[(3S)-1-[(E)-2-cyano-4,4-dimethylpent-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-[[(3S)-1-[(E)-2-cyano-4,4-dimethylpent-2-enoyl]pyrrolidin-3-yl]methyl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide is C[C@H](NCc1ccc2c(c1)nc(NC(=O)c1ccno1)n2C[C@@H]1CCN(C(=O)/C(C#N)=C/C(C)(C)C)C1)C(C)(C)C.
What is the InChIKey of N-[1-[[(3S)-1-[(E)-2-cyano-4,4-dimethylpent-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 YHBKVUXNMFCOFE-VLKXPGFESA-N. The full InChI is InChI=1S/C31H41N7O3/c1-20(31(5,6)7)33-17-21-8-9-25-24(14-21)35-29(36-27(39)26-10-12-34-41-26)38(25)19-22-11-13-37(18-22)28(40)23(16-32)15-30(2,3)4/h8-10,12,14-15,20,22,33H,11,13,17-19H2,1-7H3,(H,35,36,39)/b23-15+/t20-,22+/m0/s1.
What are the key properties of N-[1-[[(3S)-1-[(E)-2-cyano-4,4-dimethylpent-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-[[(3S)-1-[(E)-2-cyano-4,4-dimethylpent-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 559.72 g/mol, XLogP of 5.15, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(3S)-1-[(E)-2-cyano-4,4-dimethylpent-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 73330671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).