1-[[4-[[amino-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methyl]-(2-oxoethanimidoyl)amino]phenyl]methyl]pyrrolidine-2-carboxylic acid

C25H32N4O5 — CID 143939902

IUPAC1-[[4-[[amino-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methyl]-(2-oxoethanimidoyl)amino]phenyl]methyl]pyrrolidine-2-carboxylic acid
SMILES[H]/N=C(\C=O)N(c1ccc(CN2CCCC2C(=O)O)cc1)C(N)c1cc(C(C)C)c(OC)cc1O
InChIInChI=1S/C25H32N4O5/c1-15(2)18-11-19(21(31)12-22(18)34-3)24(27)29(23(26)14-30)17-8-6-16(7-9-17)13-28-10-4-5-20(28)25(32)33/h6-9,11-12,14-15,20,24,26,31H,4-5,10,13,27H2,1-3H3,(H,32,33)/b26-23+
InChIKeyXVAXEBQZRQSXMS-WNAAXNPUSA-N
MW468.55 g/mol
LogP3.21
Rot. Bonds9

About 1-[[4-[[amino-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methyl]-(2-oxoethanimidoyl)amino]phenyl]methyl]pyrrolidine-2-carboxylic acid

1-[[4-[[amino-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methyl]-(2-oxoethanimidoyl)amino]phenyl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 143939902) has the molecular formula C25H32N4O5 and a molecular weight of 468.55 g/mol. Its IUPAC name is 1-[[4-[[amino-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methyl]-(2-oxoethanimidoyl)amino]phenyl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[[amino-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methyl]-(2-oxoethanimidoyl)amino]phenyl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID143939902
Molecular FormulaC25H32N4O5
Molecular Weight468.55 g/mol
Exact Mass468.24
IUPAC Name1-[[4-[[amino-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methyl]-(2-oxoethanimidoyl)amino]phenyl]methyl]pyrrolidine-2-carboxylic acid
SMILES[H]/N=C(\C=O)N(c1ccc(CN2CCCC2C(=O)O)cc1)C(N)c1cc(C(C)C)c(OC)cc1O
InChIInChI=1S/C25H32N4O5/c1-15(2)18-11-19(21(31)12-22(18)34-3)24(27)29(23(26)14-30)17-8-6-16(7-9-17)13-28-10-4-5-20(28)25(32)33/h6-9,11-12,14-15,20,24,26,31H,4-5,10,13,27H2,1-3H3,(H,32,33)/b26-23+
InChIKeyXVAXEBQZRQSXMS-WNAAXNPUSA-N
XLogP3.21
TPSA140.18 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(1-amino-2-oxoethyl)-2-hydroxy-4-methoxy-5-propan-2-yl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]benzenecarboximidamide
CID 143939976
(2S)-1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 122038785
1-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]piperidine-2-carboxylic acid
CID 4314119
1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3998097
(2S)-1-[(5-chloro-2-methoxy-4-propan-2-ylphenyl)methyl]piperidine-2-carboxylic acid
CID 170294062
(2R)-1-[(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 7048458
1-[(4-cyano-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 106792477
1-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 65056433
(2S)-1-[(3-butoxy-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 122038768
1-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]piperidine-2-carboxylic acid
CID 3901427
1-[[4-(3-methylbutoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122036587
1-[(4-methoxy-3,5-dimethylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3265139

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[amino-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methyl]-(2-oxoethanimidoyl)amino]phenyl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[[4-[[amino-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methyl]-(2-oxoethanimidoyl)amino]phenyl]methyl]pyrrolidine-2-carboxylic acid (CID 143939902) is 1-[[4-[[amino-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methyl]-(2-oxoethanimidoyl)amino]phenyl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[[4-[[amino-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methyl]-(2-oxoethanimidoyl)amino]phenyl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[[4-[[amino-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methyl]-(2-oxoethanimidoyl)amino]phenyl]methyl]pyrrolidine-2-carboxylic acid is [H]/N=C(\C=O)N(c1ccc(CN2CCCC2C(=O)O)cc1)C(N)c1cc(C(C)C)c(OC)cc1O.
What is the InChIKey of 1-[[4-[[amino-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methyl]-(2-oxoethanimidoyl)amino]phenyl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XVAXEBQZRQSXMS-WNAAXNPUSA-N. The full InChI is InChI=1S/C25H32N4O5/c1-15(2)18-11-19(21(31)12-22(18)34-3)24(27)29(23(26)14-30)17-8-6-16(7-9-17)13-28-10-4-5-20(28)25(32)33/h6-9,11-12,14-15,20,24,26,31H,4-5,10,13,27H2,1-3H3,(H,32,33)/b26-23+.
What are the key properties of 1-[[4-[[amino-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methyl]-(2-oxoethanimidoyl)amino]phenyl]methyl]pyrrolidine-2-carboxylic acid?
1-[[4-[[amino-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methyl]-(2-oxoethanimidoyl)amino]phenyl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 468.55 g/mol, XLogP of 3.21, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[amino-(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)methyl]-(2-oxoethanimidoyl)amino]phenyl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 143939902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).