N-[1-[[(2R)-1-[(E)-2-cyano-3-(3-methyloxetan-3-yl)prop-2-enoyl]pyrrolidin-2-yl]methyl]-5-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide

C30H37N7O4 — CID 73332147

IUPACN-[1-[[(2R)-1-[(E)-2-cyano-3-(3-methyloxetan-3-yl)prop-2-enoyl]pyrrolidin-2-yl]methyl]-5-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide
SMILESCC(C)(C)CNCc1ccc2c(c1)nc(NC(=O)c1ccno1)n2C[C@H]1CCCN1C(=O)/C(C#N)=C/C1(C)COC1
InChIInChI=1S/C30H37N7O4/c1-29(2,3)17-32-15-20-7-8-24-23(12-20)34-28(35-26(38)25-9-10-33-41-25)37(24)16-22-6-5-11-36(22)27(39)21(14-31)13-30(4)18-40-19-30/h7-10,12-13,22,32H,5-6,11,15-19H2,1-4H3,(H,34,35,38)/b21-13+/t22-/m1/s1
InChIKeyRSQYZWWVOQXXCT-MUIAGPEESA-N
MW559.67 g/mol
LogP3.89
Rot. Bonds9

About N-[1-[[(2R)-1-[(E)-2-cyano-3-(3-methyloxetan-3-yl)prop-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-3-(3-methyloxetan-3-yl)prop-2-enoyl]pyrrolidin-2-yl]methyl]-5-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide (PubChem CID 73332147) has the molecular formula C30H37N7O4 and a molecular weight of 559.67 g/mol. Its IUPAC name is N-[1-[[(2R)-1-[(E)-2-cyano-3-(3-methyloxetan-3-yl)prop-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-3-(3-methyloxetan-3-yl)prop-2-enoyl]pyrrolidin-2-yl]methyl]-5-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide
PubChem CID73332147
Molecular FormulaC30H37N7O4
Molecular Weight559.67 g/mol
Exact Mass559.29
IUPAC NameN-[1-[[(2R)-1-[(E)-2-cyano-3-(3-methyloxetan-3-yl)prop-2-enoyl]pyrrolidin-2-yl]methyl]-5-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide
SMILESCC(C)(C)CNCc1ccc2c(c1)nc(NC(=O)c1ccno1)n2C[C@H]1CCCN1C(=O)/C(C#N)=C/C1(C)COC1
InChIInChI=1S/C30H37N7O4/c1-29(2,3)17-32-15-20-7-8-24-23(12-20)34-28(35-26(38)25-9-10-33-41-25)37(24)16-22-6-5-11-36(22)27(39)21(14-31)13-30(4)18-40-19-30/h7-10,12-13,22,32H,5-6,11,15-19H2,1-4H3,(H,34,35,38)/b21-13+/t22-/m1/s1
InChIKeyRSQYZWWVOQXXCT-MUIAGPEESA-N
XLogP3.89
TPSA138.31 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.67
LogP ≤ 53.89
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-[[(2R)-1-[(E)-2-cyano-3-(3-methyloxetan-3-yl)prop-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-3-(3-methyloxetan-3-yl)prop-2-enoyl]pyrrolidin-2-yl]methyl]-5-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide (CID 73332147) is N-[1-[[(2R)-1-[(E)-2-cyano-3-(3-methyloxetan-3-yl)prop-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-3-(3-methyloxetan-3-yl)prop-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-3-(3-methyloxetan-3-yl)prop-2-enoyl]pyrrolidin-2-yl]methyl]-5-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide is CC(C)(C)CNCc1ccc2c(c1)nc(NC(=O)c1ccno1)n2C[C@H]1CCCN1C(=O)/C(C#N)=C/C1(C)COC1.
What is the InChIKey of N-[1-[[(2R)-1-[(E)-2-cyano-3-(3-methyloxetan-3-yl)prop-2-enoyl]pyrrolidin-2-yl]methyl]-5-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide?
The InChIKey is RSQYZWWVOQXXCT-MUIAGPEESA-N. The full InChI is InChI=1S/C30H37N7O4/c1-29(2,3)17-32-15-20-7-8-24-23(12-20)34-28(35-26(38)25-9-10-33-41-25)37(24)16-22-6-5-11-36(22)27(39)21(14-31)13-30(4)18-40-19-30/h7-10,12-13,22,32H,5-6,11,15-19H2,1-4H3,(H,34,35,38)/b21-13+/t22-/m1/s1.
What are the key properties of N-[1-[[(2R)-1-[(E)-2-cyano-3-(3-methyloxetan-3-yl)prop-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-3-(3-methyloxetan-3-yl)prop-2-enoyl]pyrrolidin-2-yl]methyl]-5-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide has a molecular weight of 559.67 g/mol, XLogP of 3.89, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(2R)-1-[(E)-2-cyano-3-(3-methyloxetan-3-yl)prop-2-enoyl]pyrrolidin-2-yl]methyl]-5-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 73332147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).