(2R,5S)-1-[2-[(3-chlorophenyl)carbamoylamino]-3-phenylmethoxybutanoyl]-5-phenylpyrrolidine-2-carboxylic acid

C29H30ClN3O5 — CID 67873826

IUPAC(2R,5S)-1-[2-[(3-chlorophenyl)carbamoylamino]-3-phenylmethoxybutanoyl]-5-phenylpyrrolidine-2-carboxylic acid
SMILESCC(OCc1ccccc1)C(NC(=O)Nc1cccc(Cl)c1)C(=O)N1[C@@H](C(=O)O)CC[C@H]1c1ccccc1
InChIInChI=1S/C29H30ClN3O5/c1-19(38-18-20-9-4-2-5-10-20)26(32-29(37)31-23-14-8-13-22(30)17-23)27(34)33-24(15-16-25(33)28(35)36)21-11-6-3-7-12-21/h2-14,17,19,24-26H,15-16,18H2,1H3,(H,35,36)(H2,31,32,37)/t19?,24-,25+,26?/m0/s1
InChIKeyZRQRDLIGZPZVEG-PMOFYJLMSA-N
MW536.03 g/mol
LogP5.25
Rot. Bonds9

About (2R,5S)-1-[2-[(3-chlorophenyl)carbamoylamino]-3-phenylmethoxybutanoyl]-5-phenylpyrrolidine-2-carboxylic acid

(2R,5S)-1-[2-[(3-chlorophenyl)carbamoylamino]-3-phenylmethoxybutanoyl]-5-phenylpyrrolidine-2-carboxylic acid (PubChem CID 67873826) has the molecular formula C29H30ClN3O5 and a molecular weight of 536.03 g/mol. Its IUPAC name is (2R,5S)-1-[2-[(3-chlorophenyl)carbamoylamino]-3-phenylmethoxybutanoyl]-5-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-1-[2-[(3-chlorophenyl)carbamoylamino]-3-phenylmethoxybutanoyl]-5-phenylpyrrolidine-2-carboxylic acid
PubChem CID67873826
Molecular FormulaC29H30ClN3O5
Molecular Weight536.03 g/mol
Exact Mass535.19
IUPAC Name(2R,5S)-1-[2-[(3-chlorophenyl)carbamoylamino]-3-phenylmethoxybutanoyl]-5-phenylpyrrolidine-2-carboxylic acid
SMILESCC(OCc1ccccc1)C(NC(=O)Nc1cccc(Cl)c1)C(=O)N1[C@@H](C(=O)O)CC[C@H]1c1ccccc1
InChIInChI=1S/C29H30ClN3O5/c1-19(38-18-20-9-4-2-5-10-20)26(32-29(37)31-23-14-8-13-22(30)17-23)27(34)33-24(15-16-25(33)28(35)36)21-11-6-3-7-12-21/h2-14,17,19,24-26H,15-16,18H2,1H3,(H,35,36)(H2,31,32,37)/t19?,24-,25+,26?/m0/s1
InChIKeyZRQRDLIGZPZVEG-PMOFYJLMSA-N
XLogP5.25
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.03
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R,4S)-1-[(2S,3R)-2-[(3-chlorophenyl)carbamoylamino]-3-phenylmethoxybutanoyl]-4-phenylpyrrolidine-2-carboxylate
CID 54516306
methyl 2-[(3R)-2-[(2S,3R)-2-[(3-chlorophenyl)carbamoylamino]-3-phenylmethoxybutanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate
CID 54534014
1-(3-chlorophenyl)-3-[1-(4-ethylpiperazin-1-yl)-3-methyl-1-oxopentan-2-yl]urea
CID 42707392
2-[(3-chlorophenyl)carbamoylamino]-N-cyclopropyl-3-phenylpropanamide
CID 47093307
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616763
1-[2-[[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylic acid
CID 87814592
propan-2-yl 1-[2-[(3-methylphenyl)carbamoylamino]acetyl]-5-phenylpyrrolidine-2-carboxylate
CID 131719906
1-(3-chlorophenyl)-3-[2-(4-methyl-2-phenylpiperazin-1-yl)ethyl]urea
CID 43063800
1-[(2R)-butan-2-yl]-3-(3-chlorophenyl)urea
CID 1376673
1-(3,5-dichlorobenzoyl)-5-phenylpyrrolidine-2-carboxylic acid
CID 139559148
1-(3-chlorophenyl)-3-(1-methoxypropan-2-yl)urea
CID 24528797
N-(3-chlorophenyl)-1-(2-methoxyacetyl)-6-phenylpiperidine-3-carboxamide
CID 42868356

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-1-[2-[(3-chlorophenyl)carbamoylamino]-3-phenylmethoxybutanoyl]-5-phenylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,5S)-1-[2-[(3-chlorophenyl)carbamoylamino]-3-phenylmethoxybutanoyl]-5-phenylpyrrolidine-2-carboxylic acid (CID 67873826) is (2R,5S)-1-[2-[(3-chlorophenyl)carbamoylamino]-3-phenylmethoxybutanoyl]-5-phenylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,5S)-1-[2-[(3-chlorophenyl)carbamoylamino]-3-phenylmethoxybutanoyl]-5-phenylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,5S)-1-[2-[(3-chlorophenyl)carbamoylamino]-3-phenylmethoxybutanoyl]-5-phenylpyrrolidine-2-carboxylic acid is CC(OCc1ccccc1)C(NC(=O)Nc1cccc(Cl)c1)C(=O)N1[C@@H](C(=O)O)CC[C@H]1c1ccccc1.
What is the InChIKey of (2R,5S)-1-[2-[(3-chlorophenyl)carbamoylamino]-3-phenylmethoxybutanoyl]-5-phenylpyrrolidine-2-carboxylic acid?
The InChIKey is ZRQRDLIGZPZVEG-PMOFYJLMSA-N. The full InChI is InChI=1S/C29H30ClN3O5/c1-19(38-18-20-9-4-2-5-10-20)26(32-29(37)31-23-14-8-13-22(30)17-23)27(34)33-24(15-16-25(33)28(35)36)21-11-6-3-7-12-21/h2-14,17,19,24-26H,15-16,18H2,1H3,(H,35,36)(H2,31,32,37)/t19?,24-,25+,26?/m0/s1.
What are the key properties of (2R,5S)-1-[2-[(3-chlorophenyl)carbamoylamino]-3-phenylmethoxybutanoyl]-5-phenylpyrrolidine-2-carboxylic acid?
(2R,5S)-1-[2-[(3-chlorophenyl)carbamoylamino]-3-phenylmethoxybutanoyl]-5-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 536.03 g/mol, XLogP of 5.25, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-1-[2-[(3-chlorophenyl)carbamoylamino]-3-phenylmethoxybutanoyl]-5-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67873826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).