N-(2-cyanoethyl)-1-[2-[(2-hydroxy-3-phenylpropanoyl)amino]propanoyl]-N-methylpiperidine-2-carboxamide

C22H30N4O4 — CID 145087595

IUPACN-(2-cyanoethyl)-1-[2-[(2-hydroxy-3-phenylpropanoyl)amino]propanoyl]-N-methylpiperidine-2-carboxamide
SMILESCC(NC(=O)C(O)Cc1ccccc1)C(=O)N1CCCCC1C(=O)N(C)CCC#N
InChIInChI=1S/C22H30N4O4/c1-16(24-20(28)19(27)15-17-9-4-3-5-10-17)21(29)26-14-7-6-11-18(26)22(30)25(2)13-8-12-23/h3-5,9-10,16,18-19,27H,6-8,11,13-15H2,1-2H3,(H,24,28)
InChIKeyNOZGZABEWYQPCL-UHFFFAOYSA-N
MW414.51 g/mol
LogP0.85
Rot. Bonds8

About N-(2-cyanoethyl)-1-[2-[(2-hydroxy-3-phenylpropanoyl)amino]propanoyl]-N-methylpiperidine-2-carboxamide

N-(2-cyanoethyl)-1-[2-[(2-hydroxy-3-phenylpropanoyl)amino]propanoyl]-N-methylpiperidine-2-carboxamide (PubChem CID 145087595) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is N-(2-cyanoethyl)-1-[2-[(2-hydroxy-3-phenylpropanoyl)amino]propanoyl]-N-methylpiperidine-2-carboxamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-1-[2-[(2-hydroxy-3-phenylpropanoyl)amino]propanoyl]-N-methylpiperidine-2-carboxamide
PubChem CID145087595
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC NameN-(2-cyanoethyl)-1-[2-[(2-hydroxy-3-phenylpropanoyl)amino]propanoyl]-N-methylpiperidine-2-carboxamide
SMILESCC(NC(=O)C(O)Cc1ccccc1)C(=O)N1CCCCC1C(=O)N(C)CCC#N
InChIInChI=1S/C22H30N4O4/c1-16(24-20(28)19(27)15-17-9-4-3-5-10-17)21(29)26-14-7-6-11-18(26)22(30)25(2)13-8-12-23/h3-5,9-10,16,18-19,27H,6-8,11,13-15H2,1-2H3,(H,24,28)
InChIKeyNOZGZABEWYQPCL-UHFFFAOYSA-N
XLogP0.85
TPSA113.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(2-cyanoethyl)-1-[2-[(2-hydroxy-3-phenylpropanoyl)amino]propanoyl]-N-methylpiperidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dilithium;(2S)-1-[(2S)-2-[(2-benzyl-3-carboxypropanoyl)amino]propanoyl]pyrrolidine-2-carboxylic acid;hydride
CID 173406469
(2S)-2-[[(2S)-1-[(2S)-2-[(2-bromo-3-phenylpropanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 70437595
2-[[1-[2-(2-aminopropanoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 21480374
1-(2,2,3,3-tetramethylcyclopentyl)propan-2-yl 1-[3-cyano-2-[(2-hydroxy-3-phenylpropanoyl)amino]propanoyl]pyrrolidine-2-carboxylate
CID 166812945
(2R)-1-[(2R)-2-[[(2R)-2-hydroxy-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 51694121
tert-butyl (2S)-1-[(2S)-2-[[(2R)-2-bromo-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate
CID 70459339
methyl (2S)-1-[(2S)-2-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]propanoyl]pyrrolidine-2-carboxylate
CID 10501507
S-cyclohexyl 1-[2-[[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbothioate
CID 130441049
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 10230823
(2S)-1-[(2S)-2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 70561743
(2R)-1-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 86308236
1-[2-(4-phenylbutan-2-ylamino)propanoyl]piperidine-2-carboxylic acid
CID 58641902

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-1-[2-[(2-hydroxy-3-phenylpropanoyl)amino]propanoyl]-N-methylpiperidine-2-carboxamide?
The IUPAC name of N-(2-cyanoethyl)-1-[2-[(2-hydroxy-3-phenylpropanoyl)amino]propanoyl]-N-methylpiperidine-2-carboxamide (CID 145087595) is N-(2-cyanoethyl)-1-[2-[(2-hydroxy-3-phenylpropanoyl)amino]propanoyl]-N-methylpiperidine-2-carboxamide.
What is the SMILES notation for N-(2-cyanoethyl)-1-[2-[(2-hydroxy-3-phenylpropanoyl)amino]propanoyl]-N-methylpiperidine-2-carboxamide?
The canonical SMILES for N-(2-cyanoethyl)-1-[2-[(2-hydroxy-3-phenylpropanoyl)amino]propanoyl]-N-methylpiperidine-2-carboxamide is CC(NC(=O)C(O)Cc1ccccc1)C(=O)N1CCCCC1C(=O)N(C)CCC#N.
What is the InChIKey of N-(2-cyanoethyl)-1-[2-[(2-hydroxy-3-phenylpropanoyl)amino]propanoyl]-N-methylpiperidine-2-carboxamide?
The InChIKey is NOZGZABEWYQPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4/c1-16(24-20(28)19(27)15-17-9-4-3-5-10-17)21(29)26-14-7-6-11-18(26)22(30)25(2)13-8-12-23/h3-5,9-10,16,18-19,27H,6-8,11,13-15H2,1-2H3,(H,24,28).
What are the key properties of N-(2-cyanoethyl)-1-[2-[(2-hydroxy-3-phenylpropanoyl)amino]propanoyl]-N-methylpiperidine-2-carboxamide?
N-(2-cyanoethyl)-1-[2-[(2-hydroxy-3-phenylpropanoyl)amino]propanoyl]-N-methylpiperidine-2-carboxamide has a molecular weight of 414.51 g/mol, XLogP of 0.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-1-[2-[(2-hydroxy-3-phenylpropanoyl)amino]propanoyl]-N-methylpiperidine-2-carboxamide is sourced from PubChem (CID 145087595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).