N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-3-cyclopropyl-2-(methylamino)propanamide;1-cyclopropyltriazole-4-carbaldehyde;2,2-dimethylpropane;N-phenylformamide

C33H50N8O4 — CID 167446250

IUPACN-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-3-cyclopropyl-2-(methylamino)propanamide;1-cyclopropyltriazole-4-carbaldehyde;2,2-dimethylpropane;N-phenylformamide
SMILESCC(C)(C)C.CNC(CC1CC1)C(=O)NCC(=O)N1CC(C)CC1C#N.O=CNc1ccccc1.O=Cc1cn(C2CC2)nn1
InChIInChI=1S/C15H24N4O2.C7H7NO.C6H7N3O.C5H12/c1-10-5-12(7-16)19(9-10)14(20)8-18-15(21)13(17-2)6-11-3-4-11;9-6-8-7-4-2-1-3-5-7;10-4-5-3-9(8-7-5)6-1-2-6;1-5(2,3)4/h10-13,17H,3-6,8-9H2,1-2H3,(H,18,21);1-6H,(H,8,9);3-4,6H,1-2H2;1-4H3
InChIKeyXRRXUFMHDROYAK-UHFFFAOYSA-N
MW622.82 g/mol
LogP3.98
Rot. Bonds10

About N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-3-cyclopropyl-2-(methylamino)propanamide;1-cyclopropyltriazole-4-carbaldehyde;2,2-dimethylpropane;N-phenylformamide

N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-3-cyclopropyl-2-(methylamino)propanamide;1-cyclopropyltriazole-4-carbaldehyde;2,2-dimethylpropane;N-phenylformamide (PubChem CID 167446250) has the molecular formula C33H50N8O4 and a molecular weight of 622.82 g/mol. Its IUPAC name is N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-3-cyclopropyl-2-(methylamino)propanamide;1-cyclopropyltriazole-4-carbaldehyde;2,2-dimethylpropane;N-phenylformamide.

Molecular Properties

Compound NameN-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-3-cyclopropyl-2-(methylamino)propanamide;1-cyclopropyltriazole-4-carbaldehyde;2,2-dimethylpropane;N-phenylformamide
PubChem CID167446250
Molecular FormulaC33H50N8O4
Molecular Weight622.82 g/mol
Exact Mass622.40
IUPAC NameN-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-3-cyclopropyl-2-(methylamino)propanamide;1-cyclopropyltriazole-4-carbaldehyde;2,2-dimethylpropane;N-phenylformamide
SMILESCC(C)(C)C.CNC(CC1CC1)C(=O)NCC(=O)N1CC(C)CC1C#N.O=CNc1ccccc1.O=Cc1cn(C2CC2)nn1
InChIInChI=1S/C15H24N4O2.C7H7NO.C6H7N3O.C5H12/c1-10-5-12(7-16)19(9-10)14(20)8-18-15(21)13(17-2)6-11-3-4-11;9-6-8-7-4-2-1-3-5-7;10-4-5-3-9(8-7-5)6-1-2-6;1-5(2,3)4/h10-13,17H,3-6,8-9H2,1-2H3,(H,18,21);1-6H,(H,8,9);3-4,6H,1-2H2;1-4H3
InChIKeyXRRXUFMHDROYAK-UHFFFAOYSA-N
XLogP3.98
TPSA162.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.82
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-3-cyclopropyl-2-(methylamino)propanamide;1-cyclopropyltriazole-4-carbaldehyde;2,2-dimethylpropane;N-phenylformamide?
The IUPAC name of N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-3-cyclopropyl-2-(methylamino)propanamide;1-cyclopropyltriazole-4-carbaldehyde;2,2-dimethylpropane;N-phenylformamide (CID 167446250) is N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-3-cyclopropyl-2-(methylamino)propanamide;1-cyclopropyltriazole-4-carbaldehyde;2,2-dimethylpropane;N-phenylformamide.
What is the SMILES notation for N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-3-cyclopropyl-2-(methylamino)propanamide;1-cyclopropyltriazole-4-carbaldehyde;2,2-dimethylpropane;N-phenylformamide?
The canonical SMILES for N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-3-cyclopropyl-2-(methylamino)propanamide;1-cyclopropyltriazole-4-carbaldehyde;2,2-dimethylpropane;N-phenylformamide is CC(C)(C)C.CNC(CC1CC1)C(=O)NCC(=O)N1CC(C)CC1C#N.O=CNc1ccccc1.O=Cc1cn(C2CC2)nn1.
What is the InChIKey of N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-3-cyclopropyl-2-(methylamino)propanamide;1-cyclopropyltriazole-4-carbaldehyde;2,2-dimethylpropane;N-phenylformamide?
The InChIKey is XRRXUFMHDROYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O2.C7H7NO.C6H7N3O.C5H12/c1-10-5-12(7-16)19(9-10)14(20)8-18-15(21)13(17-2)6-11-3-4-11;9-6-8-7-4-2-1-3-5-7;10-4-5-3-9(8-7-5)6-1-2-6;1-5(2,3)4/h10-13,17H,3-6,8-9H2,1-2H3,(H,18,21);1-6H,(H,8,9);3-4,6H,1-2H2;1-4H3.
What are the key properties of N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-3-cyclopropyl-2-(methylamino)propanamide;1-cyclopropyltriazole-4-carbaldehyde;2,2-dimethylpropane;N-phenylformamide?
N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-3-cyclopropyl-2-(methylamino)propanamide;1-cyclopropyltriazole-4-carbaldehyde;2,2-dimethylpropane;N-phenylformamide has a molecular weight of 622.82 g/mol, XLogP of 3.98, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-3-cyclopropyl-2-(methylamino)propanamide;1-cyclopropyltriazole-4-carbaldehyde;2,2-dimethylpropane;N-phenylformamide is sourced from PubChem (CID 167446250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).