(2S,3R)-3-[(4-acetylphenyl)carbamoyl-[(4-methoxyphenyl)methyl]amino]-1-oxalopyrrolidine-2-carboxylic acid

C24H25N3O8 — CID 11884492

IUPAC(2S,3R)-3-[(4-acetylphenyl)carbamoyl-[(4-methoxyphenyl)methyl]amino]-1-oxalopyrrolidine-2-carboxylic acid
SMILESCOc1ccc(CN(C(=O)Nc2ccc(C(C)=O)cc2)[C@@H]2CCN(C(=O)C(=O)O)[C@@H]2C(=O)O)cc1
InChIInChI=1S/C24H25N3O8/c1-14(28)16-5-7-17(8-6-16)25-24(34)27(13-15-3-9-18(35-2)10-4-15)19-11-12-26(20(19)22(30)31)21(29)23(32)33/h3-10,19-20H,11-13H2,1-2H3,(H,25,34)(H,30,31)(H,32,33)/t19-,20+/m1/s1
InChIKeyXFEGFJIXYQTMHQ-UXHICEINSA-N
MW483.48 g/mol
LogP2.07
Rot. Bonds7

About (2S,3R)-3-[(4-acetylphenyl)carbamoyl-[(4-methoxyphenyl)methyl]amino]-1-oxalopyrrolidine-2-carboxylic acid

(2S,3R)-3-[(4-acetylphenyl)carbamoyl-[(4-methoxyphenyl)methyl]amino]-1-oxalopyrrolidine-2-carboxylic acid (PubChem CID 11884492) has the molecular formula C24H25N3O8 and a molecular weight of 483.48 g/mol. Its IUPAC name is (2S,3R)-3-[(4-acetylphenyl)carbamoyl-[(4-methoxyphenyl)methyl]amino]-1-oxalopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-3-[(4-acetylphenyl)carbamoyl-[(4-methoxyphenyl)methyl]amino]-1-oxalopyrrolidine-2-carboxylic acid
PubChem CID11884492
Molecular FormulaC24H25N3O8
Molecular Weight483.48 g/mol
Exact Mass483.16
IUPAC Name(2S,3R)-3-[(4-acetylphenyl)carbamoyl-[(4-methoxyphenyl)methyl]amino]-1-oxalopyrrolidine-2-carboxylic acid
SMILESCOc1ccc(CN(C(=O)Nc2ccc(C(C)=O)cc2)[C@@H]2CCN(C(=O)C(=O)O)[C@@H]2C(=O)O)cc1
InChIInChI=1S/C24H25N3O8/c1-14(28)16-5-7-17(8-6-16)25-24(34)27(13-15-3-9-18(35-2)10-4-15)19-11-12-26(20(19)22(30)31)21(29)23(32)33/h3-10,19-20H,11-13H2,1-2H3,(H,25,34)(H,30,31)(H,32,33)/t19-,20+/m1/s1
InChIKeyXFEGFJIXYQTMHQ-UXHICEINSA-N
XLogP2.07
TPSA153.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.48
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,3R)-3-[(4-acetylphenyl)carbamoyl-[(4-methoxyphenyl)methyl]amino]-1-oxalopyrrolidine-2-carboxylic acid 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

1-(1-acetylpiperidin-4-yl)-1-[(4-methoxyphenyl)methyl]-3-phenylurea
CID 20908043
(2R)-N-(4-acetylphenyl)-2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]propanamide
CID 8770183
1-cyclopropyl-1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)urea
CID 30938797
2-N-(4-acetylphenyl)-1-N-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 43814291
3-(4-methoxyphenyl)-1-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]urea
CID 27871428
2-[(4-acetylphenyl)carbamoyl-cyclopropylamino]acetic acid
CID 61341696
1-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-1-[(4-methoxyphenyl)methyl]-3-phenylurea
CID 4545161
1-(1-acetylpiperidin-4-yl)-3-(3-bromophenyl)-1-[(4-methoxyphenyl)methyl]urea
CID 20908059
2-(4-acetamidophenyl)sulfanyl-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 51206705
1-(3-aminopropyl)-1-cyclopropyl-3-(4-methoxyphenyl)urea
CID 43319501
3,5-diacetamido-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]benzamide
CID 39966520
3-(4-aminophenyl)-1-[(4-methoxyphenyl)methyl]-1-methylurea
CID 61418141

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(4-acetylphenyl)carbamoyl-[(4-methoxyphenyl)methyl]amino]-1-oxalopyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-3-[(4-acetylphenyl)carbamoyl-[(4-methoxyphenyl)methyl]amino]-1-oxalopyrrolidine-2-carboxylic acid (CID 11884492) is (2S,3R)-3-[(4-acetylphenyl)carbamoyl-[(4-methoxyphenyl)methyl]amino]-1-oxalopyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-3-[(4-acetylphenyl)carbamoyl-[(4-methoxyphenyl)methyl]amino]-1-oxalopyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-3-[(4-acetylphenyl)carbamoyl-[(4-methoxyphenyl)methyl]amino]-1-oxalopyrrolidine-2-carboxylic acid is COc1ccc(CN(C(=O)Nc2ccc(C(C)=O)cc2)[C@@H]2CCN(C(=O)C(=O)O)[C@@H]2C(=O)O)cc1.
What is the InChIKey of (2S,3R)-3-[(4-acetylphenyl)carbamoyl-[(4-methoxyphenyl)methyl]amino]-1-oxalopyrrolidine-2-carboxylic acid?
The InChIKey is XFEGFJIXYQTMHQ-UXHICEINSA-N. The full InChI is InChI=1S/C24H25N3O8/c1-14(28)16-5-7-17(8-6-16)25-24(34)27(13-15-3-9-18(35-2)10-4-15)19-11-12-26(20(19)22(30)31)21(29)23(32)33/h3-10,19-20H,11-13H2,1-2H3,(H,25,34)(H,30,31)(H,32,33)/t19-,20+/m1/s1.
What are the key properties of (2S,3R)-3-[(4-acetylphenyl)carbamoyl-[(4-methoxyphenyl)methyl]amino]-1-oxalopyrrolidine-2-carboxylic acid?
(2S,3R)-3-[(4-acetylphenyl)carbamoyl-[(4-methoxyphenyl)methyl]amino]-1-oxalopyrrolidine-2-carboxylic acid has a molecular weight of 483.48 g/mol, XLogP of 2.07, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(4-acetylphenyl)carbamoyl-[(4-methoxyphenyl)methyl]amino]-1-oxalopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 11884492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).