1-[2-[[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylic acid

C22H24N4O5 — CID 87814592

IUPAC1-[2-[[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylic acid
SMILESC/C(=N\O)c1cccc(NC(=O)NCC(=O)N2C(C(=O)O)CCC2c2ccccc2)c1
InChIInChI=1S/C22H24N4O5/c1-14(25-31)16-8-5-9-17(12-16)24-22(30)23-13-20(27)26-18(10-11-19(26)21(28)29)15-6-3-2-4-7-15/h2-9,12,18-19,31H,10-11,13H2,1H3,(H,28,29)(H2,23,24,30)/b25-14+
InChIKeyWMAMXBMHYVOMAO-AFUMVMLFSA-N
MW424.46 g/mol
LogP2.82
Rot. Bonds6

About 1-[2-[[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylic acid

1-[2-[[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylic acid (PubChem CID 87814592) has the molecular formula C22H24N4O5 and a molecular weight of 424.46 g/mol. Its IUPAC name is 1-[2-[[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylic acid
PubChem CID87814592
Molecular FormulaC22H24N4O5
Molecular Weight424.46 g/mol
Exact Mass424.17
IUPAC Name1-[2-[[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylic acid
SMILESC/C(=N\O)c1cccc(NC(=O)NCC(=O)N2C(C(=O)O)CCC2c2ccccc2)c1
InChIInChI=1S/C22H24N4O5/c1-14(25-31)16-8-5-9-17(12-16)24-22(30)23-13-20(27)26-18(10-11-19(26)21(28)29)15-6-3-2-4-7-15/h2-9,12,18-19,31H,10-11,13H2,1H3,(H,28,29)(H2,23,24,30)/b25-14+
InChIKeyWMAMXBMHYVOMAO-AFUMVMLFSA-N
XLogP2.82
TPSA131.33 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S,5R)-1-[2-[(3-methoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate
CID 56995835
tert-butyl (2S,5R)-1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate
CID 57209305
1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid
CID 19968084
propan-2-yl 1-[2-[(3-methylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate
CID 131719906
1-ethyl-3-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]urea
CID 13119872
(2S,4S)-3-[2-[(3-methylphenyl)carbamoylamino]acetyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 67713201
N-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]benzamide
CID 24691047
4-benzoyl-1-[2-[(3-ethoxycarbonylphenyl)carbamoylamino]acetyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid
CID 67656847
tert-butyl 4-acetyl-1-[2-[(3-methoxycarbonylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate
CID 86751927
N-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]cyclopentanecarboxamide
CID 24704616
N-(3-acetylphenyl)-2-(phenylcarbamoylamino)acetamide
CID 18160954
N-[3-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-2,3-dimethylbutanamide
CID 77015759

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylic acid (CID 87814592) is 1-[2-[[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylic acid is C/C(=N\O)c1cccc(NC(=O)NCC(=O)N2C(C(=O)O)CCC2c2ccccc2)c1.
What is the InChIKey of 1-[2-[[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylic acid?
The InChIKey is WMAMXBMHYVOMAO-AFUMVMLFSA-N. The full InChI is InChI=1S/C22H24N4O5/c1-14(25-31)16-8-5-9-17(12-16)24-22(30)23-13-20(27)26-18(10-11-19(26)21(28)29)15-6-3-2-4-7-15/h2-9,12,18-19,31H,10-11,13H2,1H3,(H,28,29)(H2,23,24,30)/b25-14+.
What are the key properties of 1-[2-[[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylic acid?
1-[2-[[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 424.46 g/mol, XLogP of 2.82, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 87814592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).