(3R)-1-[4-[[(3S)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]amino]benzoyl]piperidine-3-carboxylic acid

C21H27N3O5 — CID 94830820

IUPAC(3R)-1-[4-[[(3S)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]amino]benzoyl]piperidine-3-carboxylic acid
SMILESCC(C)N1C[C@@H](C(=O)Nc2ccc(C(=O)N3CCC[C@@H](C(=O)O)C3)cc2)CC1=O
InChIInChI=1S/C21H27N3O5/c1-13(2)24-12-16(10-18(24)25)19(26)22-17-7-5-14(6-8-17)20(27)23-9-3-4-15(11-23)21(28)29/h5-8,13,15-16H,3-4,9-12H2,1-2H3,(H,22,26)(H,28,29)/t15-,16+/m1/s1
InChIKeyKQEHZZXQKKIMFU-CVEARBPZSA-N
MW401.46 g/mol
LogP1.82
Rot. Bonds5

About (3R)-1-[4-[[(3S)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]amino]benzoyl]piperidine-3-carboxylic acid

(3R)-1-[4-[[(3S)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]amino]benzoyl]piperidine-3-carboxylic acid (PubChem CID 94830820) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is (3R)-1-[4-[[(3S)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]amino]benzoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[4-[[(3S)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]amino]benzoyl]piperidine-3-carboxylic acid
PubChem CID94830820
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name(3R)-1-[4-[[(3S)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]amino]benzoyl]piperidine-3-carboxylic acid
SMILESCC(C)N1C[C@@H](C(=O)Nc2ccc(C(=O)N3CCC[C@@H](C(=O)O)C3)cc2)CC1=O
InChIInChI=1S/C21H27N3O5/c1-13(2)24-12-16(10-18(24)25)19(26)22-17-7-5-14(6-8-17)20(27)23-9-3-4-15(11-23)21(28)29/h5-8,13,15-16H,3-4,9-12H2,1-2H3,(H,22,26)(H,28,29)/t15-,16+/m1/s1
InChIKeyKQEHZZXQKKIMFU-CVEARBPZSA-N
XLogP1.82
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-1-[4-[[(3S)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]amino]benzoyl]piperidine-3-carboxylic acid with MolForge

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Related Compounds

(3R)-1-[4-[[(3R)-1-butyl-5-oxopyrrolidine-3-carbonyl]amino]benzoyl]piperidine-3-carboxylic acid
CID 94830864
(3S)-N-(4-acetylphenyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 1248305
N-[4-(dimethylcarbamoyl)phenyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 17119798
5-oxo-1-propan-2-yl-N-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 2951809
(3S)-1-(4-methylbenzoyl)piperidine-3-carboxylic acid
CID 42257342
N-(4-iodophenyl)-1-(4-methylbenzoyl)piperidine-3-carboxamide
CID 55624039
N-[4-(carbamoylamino)phenyl]-1-(4-methylbenzoyl)piperidine-3-carboxamide
CID 55627027
5-oxo-1-propan-2-yl-N-[4-(propylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 17119734
1-[4-(phenoxycarbonylamino)benzoyl]piperidine-3-carboxylic acid
CID 156780927
1-butyl-5-oxo-N-[4-(piperidine-1-carbonyl)phenyl]pyrrolidine-3-carboxamide
CID 17018945
1-[4-[[(3R)-5-oxo-1-phenylpyrrolidine-3-carbonyl]amino]benzoyl]piperidine-4-carboxylic acid
CID 94830866
1-(4-chlorobenzoyl)-N-(4-methylsulfonylphenyl)piperidine-3-carboxamide
CID 25162245

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-[[(3S)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]amino]benzoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[4-[[(3S)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]amino]benzoyl]piperidine-3-carboxylic acid (CID 94830820) is (3R)-1-[4-[[(3S)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]amino]benzoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[4-[[(3S)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]amino]benzoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[4-[[(3S)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]amino]benzoyl]piperidine-3-carboxylic acid is CC(C)N1C[C@@H](C(=O)Nc2ccc(C(=O)N3CCC[C@@H](C(=O)O)C3)cc2)CC1=O.
What is the InChIKey of (3R)-1-[4-[[(3S)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]amino]benzoyl]piperidine-3-carboxylic acid?
The InChIKey is KQEHZZXQKKIMFU-CVEARBPZSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-13(2)24-12-16(10-18(24)25)19(26)22-17-7-5-14(6-8-17)20(27)23-9-3-4-15(11-23)21(28)29/h5-8,13,15-16H,3-4,9-12H2,1-2H3,(H,22,26)(H,28,29)/t15-,16+/m1/s1.
What are the key properties of (3R)-1-[4-[[(3S)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]amino]benzoyl]piperidine-3-carboxylic acid?
(3R)-1-[4-[[(3S)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]amino]benzoyl]piperidine-3-carboxylic acid has a molecular weight of 401.46 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-[[(3S)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]amino]benzoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 94830820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).