(2S,4S,5R)-5-(2-chlorophenyl)-1,2-dimethyl-4-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidine-2-carboxylic acid

C20H28ClN3O3 — CID 56740099

IUPAC(2S,4S,5R)-5-(2-chlorophenyl)-1,2-dimethyl-4-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCN1CCCN(C(=O)[C@H]2C[C@@](C)(C(=O)O)N(C)[C@H]2c2ccccc2Cl)CC1
InChIInChI=1S/C20H28ClN3O3/c1-20(19(26)27)13-15(18(25)24-10-6-9-22(2)11-12-24)17(23(20)3)14-7-4-5-8-16(14)21/h4-5,7-8,15,17H,6,9-13H2,1-3H3,(H,26,27)/t15-,17-,20-/m0/s1
InChIKeyGLAUSIYQGDMLTH-KNBMTAEXSA-N
MW393.92 g/mol
LogP2.34
Rot. Bonds3

About (2S,4S,5R)-5-(2-chlorophenyl)-1,2-dimethyl-4-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidine-2-carboxylic acid

(2S,4S,5R)-5-(2-chlorophenyl)-1,2-dimethyl-4-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 56740099) has the molecular formula C20H28ClN3O3 and a molecular weight of 393.92 g/mol. Its IUPAC name is (2S,4S,5R)-5-(2-chlorophenyl)-1,2-dimethyl-4-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R)-5-(2-chlorophenyl)-1,2-dimethyl-4-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID56740099
Molecular FormulaC20H28ClN3O3
Molecular Weight393.92 g/mol
Exact Mass393.18
IUPAC Name(2S,4S,5R)-5-(2-chlorophenyl)-1,2-dimethyl-4-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidine-2-carboxylic acid
SMILESCN1CCCN(C(=O)[C@H]2C[C@@](C)(C(=O)O)N(C)[C@H]2c2ccccc2Cl)CC1
InChIInChI=1S/C20H28ClN3O3/c1-20(19(26)27)13-15(18(25)24-10-6-9-22(2)11-12-24)17(23(20)3)14-7-4-5-8-16(14)21/h4-5,7-8,15,17H,6,9-13H2,1-3H3,(H,26,27)/t15-,17-,20-/m0/s1
InChIKeyGLAUSIYQGDMLTH-KNBMTAEXSA-N
XLogP2.34
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.92
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,4S,5R)-5-(2-chlorophenyl)-1,2-dimethyl-4-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(2S*,4S*,5R*)-5-(4-chlorophenyl)-1,2-dimethyl-4-[(4-methylpiperazin-1-yl)carbonyl]pyrrolidine-2-carboxylic acid
CID 56760051
(2S,5R)-5-(2-chlorophenyl)-1-(4-phenylcyclohexanecarbonyl)pyrrolidine-2-carboxylic acid
CID 67255434
(2S,5R)-5-(2-chlorophenyl)-1-(3-phenylpropanoyl)pyrrolidine-2-carboxylic acid
CID 67257378
(2S,5R)-5-(2-chlorophenyl)-1-(4-methylpentanoyl)pyrrolidine-2-carboxylic acid
CID 67257944
(2S,5R)-5-(2-chlorophenyl)-1-(4-phenylbutanoyl)pyrrolidine-2-carboxylic acid
CID 67261304
methyl (2S*,4S*,5R*)-5-(2-chlorophenyl)-4-{[(2-hydroxy-1,1-dimethylethyl)amino]carbonyl}-1,2-dimethyl-2-pyrrolidinecarboxylate
CID 42464034
(2S*,4S*,5R*)-5-(4-chlorophenyl)-4-({[2-(dimethylamino)ethyl]amino}carbonyl)-1,2-dimethylpyrrolidine-2-carboxylic acid
CID 56743499
(2S*,4S*,5R*)-4-{[(carboxymethyl)(methyl)amino]carbonyl}-5-(4-chlorophenyl)-1,2-dimethylpyrrolidine-2-carboxylic acid
CID 56756984
(2R,3S,5S)-1-(2-ethylbutanoyl)-10-(2-methoxyethyl)-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylic acid
CID 134786649
(2R,3S,5S)-1-ethoxycarbonyl-10-(2-methoxyethyl)-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylic acid
CID 134786675
methyl (2S*,4S*,5R*)-5-(4-chlorophenyl)-4-[(cyclobutylamino)carbonyl]-1,2-dimethyl-2-pyrrolidinecarboxylate
CID 25376168
methyl (2S*,4S*,5R*)-5-(2-chlorophenyl)-4-{[(cyclopropylmethyl)amino]carbonyl}-1,2-dimethyl-2-pyrrolidinecarboxylate
CID 26327709

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-5-(2-chlorophenyl)-1,2-dimethyl-4-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S,5R)-5-(2-chlorophenyl)-1,2-dimethyl-4-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidine-2-carboxylic acid (CID 56740099) is (2S,4S,5R)-5-(2-chlorophenyl)-1,2-dimethyl-4-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R)-5-(2-chlorophenyl)-1,2-dimethyl-4-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R)-5-(2-chlorophenyl)-1,2-dimethyl-4-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidine-2-carboxylic acid is CN1CCCN(C(=O)[C@H]2C[C@@](C)(C(=O)O)N(C)[C@H]2c2ccccc2Cl)CC1.
What is the InChIKey of (2S,4S,5R)-5-(2-chlorophenyl)-1,2-dimethyl-4-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is GLAUSIYQGDMLTH-KNBMTAEXSA-N. The full InChI is InChI=1S/C20H28ClN3O3/c1-20(19(26)27)13-15(18(25)24-10-6-9-22(2)11-12-24)17(23(20)3)14-7-4-5-8-16(14)21/h4-5,7-8,15,17H,6,9-13H2,1-3H3,(H,26,27)/t15-,17-,20-/m0/s1.
What are the key properties of (2S,4S,5R)-5-(2-chlorophenyl)-1,2-dimethyl-4-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidine-2-carboxylic acid?
(2S,4S,5R)-5-(2-chlorophenyl)-1,2-dimethyl-4-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 393.92 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-5-(2-chlorophenyl)-1,2-dimethyl-4-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 56740099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).