(2S)-1-[(2S)-2-[(2,5-dimethylbenzene-4-ide-1-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylic acid;yttrium

C17H21N2O4Y- — CID 59696824

IUPAC(2S)-1-[(2S)-2-[(2,5-dimethylbenzene-4-ide-1-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylic acid;yttrium
SMILESCc1[c-]cc(C)c(C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)O)c1.[Y]
InChIInChI=1S/C17H21N2O4.Y/c1-10-6-7-11(2)13(9-10)15(20)18-12(3)16(21)19-8-4-5-14(19)17(22)23;/h7,9,12,14H,4-5,8H2,1-3H3,(H,18,20)(H,22,23);/q-1;/t12-,14-;/m0./s1
InChIKeyNVCCDKMBXUPNFJ-KYSPHBLOSA-N
MW406.27 g/mol
LogP1.30
Rot. Bonds4

About (2S)-1-[(2S)-2-[(2,5-dimethylbenzene-4-ide-1-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylic acid;yttrium

(2S)-1-[(2S)-2-[(2,5-dimethylbenzene-4-ide-1-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylic acid;yttrium (PubChem CID 59696824) has the molecular formula C17H21N2O4Y- and a molecular weight of 406.27 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[(2,5-dimethylbenzene-4-ide-1-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylic acid;yttrium.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[(2,5-dimethylbenzene-4-ide-1-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylic acid;yttrium
PubChem CID59696824
Molecular FormulaC17H21N2O4Y-
Molecular Weight406.27 g/mol
Exact Mass406.06
IUPAC Name(2S)-1-[(2S)-2-[(2,5-dimethylbenzene-4-ide-1-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylic acid;yttrium
SMILESCc1[c-]cc(C)c(C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)O)c1.[Y]
InChIInChI=1S/C17H21N2O4.Y/c1-10-6-7-11(2)13(9-10)15(20)18-12(3)16(21)19-8-4-5-14(19)17(22)23;/h7,9,12,14H,4-5,8H2,1-3H3,(H,18,20)(H,22,23);/q-1;/t12-,14-;/m0./s1
InChIKeyNVCCDKMBXUPNFJ-KYSPHBLOSA-N
XLogP1.30
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.27
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-1-[(2S)-2-[(2,5-dimethylbenzene-4-ide-1-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylic acid;yttrium with MolForge

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Related Compounds

ethyl (2S)-1-[(2S)-2-[(6-oxo-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylate
CID 15679349
6-(methylamino)-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylic acid
CID 23559871
(2S)-1-[(2S)-2-[(2-oxo-1H-pyridine-4-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 54269835
(2S)-1-[(2S)-2-[(2-oxo-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 54283131
(2S)-1-[(2S)-2-[(6-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 54397502
(2S)-1-[(2S)-2-[(6-oxo-1H-pyridine-2-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 54419282
(2S)-1-[(2S)-2-[(6-oxo-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 54431635
(2S)-1-[(2S)-3-methyl-2-[(3-methylbenzene-4-ide-1-carbonyl)amino]butanoyl]pyrrolidine-2-carboxylic acid;yttrium
CID 57580286
(2S)-1-[(E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylic acid
CID 57675290
(2S)-1-[(E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylic acid
CID 57675425
(2S)-1-[(E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylic acid
CID 58649943
(2S)-1-[(E,4S)-2,5-dimethyl-4-[methyl-[(2S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]butanoyl]amino]hex-2-enoyl]pyrrolidine-2-carboxylic acid
CID 58650126

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[(2,5-dimethylbenzene-4-ide-1-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylic acid;yttrium?
The IUPAC name of (2S)-1-[(2S)-2-[(2,5-dimethylbenzene-4-ide-1-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylic acid;yttrium (CID 59696824) is (2S)-1-[(2S)-2-[(2,5-dimethylbenzene-4-ide-1-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylic acid;yttrium.
What is the SMILES notation for (2S)-1-[(2S)-2-[(2,5-dimethylbenzene-4-ide-1-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylic acid;yttrium?
The canonical SMILES for (2S)-1-[(2S)-2-[(2,5-dimethylbenzene-4-ide-1-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylic acid;yttrium is Cc1[c-]cc(C)c(C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)O)c1.[Y].
What is the InChIKey of (2S)-1-[(2S)-2-[(2,5-dimethylbenzene-4-ide-1-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylic acid;yttrium?
The InChIKey is NVCCDKMBXUPNFJ-KYSPHBLOSA-N. The full InChI is InChI=1S/C17H21N2O4.Y/c1-10-6-7-11(2)13(9-10)15(20)18-12(3)16(21)19-8-4-5-14(19)17(22)23;/h7,9,12,14H,4-5,8H2,1-3H3,(H,18,20)(H,22,23);/q-1;/t12-,14-;/m0./s1.
What are the key properties of (2S)-1-[(2S)-2-[(2,5-dimethylbenzene-4-ide-1-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylic acid;yttrium?
(2S)-1-[(2S)-2-[(2,5-dimethylbenzene-4-ide-1-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylic acid;yttrium has a molecular weight of 406.27 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[(2,5-dimethylbenzene-4-ide-1-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylic acid;yttrium is sourced from PubChem (CID 59696824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).