(2S)-1-[methyl-[(3S)-2-oxo-4-phenyl-3-(piperidine-1-carbonylamino)butyl]carbamoyl]pyrrolidine-2-carboxylic acid

C23H32N4O5 — CID 14127232

IUPAC(2S)-1-[methyl-[(3S)-2-oxo-4-phenyl-3-(piperidine-1-carbonylamino)butyl]carbamoyl]pyrrolidine-2-carboxylic acid
SMILESCN(CC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCCCC1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C23H32N4O5/c1-25(23(32)27-14-8-11-19(27)21(29)30)16-20(28)18(15-17-9-4-2-5-10-17)24-22(31)26-12-6-3-7-13-26/h2,4-5,9-10,18-19H,3,6-8,11-16H2,1H3,(H,24,31)(H,29,30)/t18-,19-/m0/s1
InChIKeyBGWFTYIPDWXXPA-OALUTQOASA-N
MW444.53 g/mol
LogP1.96
Rot. Bonds7

About (2S)-1-[methyl-[(3S)-2-oxo-4-phenyl-3-(piperidine-1-carbonylamino)butyl]carbamoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[methyl-[(3S)-2-oxo-4-phenyl-3-(piperidine-1-carbonylamino)butyl]carbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 14127232) has the molecular formula C23H32N4O5 and a molecular weight of 444.53 g/mol. Its IUPAC name is (2S)-1-[methyl-[(3S)-2-oxo-4-phenyl-3-(piperidine-1-carbonylamino)butyl]carbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[methyl-[(3S)-2-oxo-4-phenyl-3-(piperidine-1-carbonylamino)butyl]carbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID14127232
Molecular FormulaC23H32N4O5
Molecular Weight444.53 g/mol
Exact Mass444.24
IUPAC Name(2S)-1-[methyl-[(3S)-2-oxo-4-phenyl-3-(piperidine-1-carbonylamino)butyl]carbamoyl]pyrrolidine-2-carboxylic acid
SMILESCN(CC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCCCC1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C23H32N4O5/c1-25(23(32)27-14-8-11-19(27)21(29)30)16-20(28)18(15-17-9-4-2-5-10-17)24-22(31)26-12-6-3-7-13-26/h2,4-5,9-10,18-19H,3,6-8,11-16H2,1H3,(H,24,31)(H,29,30)/t18-,19-/m0/s1
InChIKeyBGWFTYIPDWXXPA-OALUTQOASA-N
XLogP1.96
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[methyl-[(3S)-2-oxo-4-phenyl-3-(piperidine-1-carbonylamino)butyl]carbamoyl]pyrrolidine-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

(2S)-1-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutyl]carbamoyl]pyrrolidine-2-carboxylic acid
CID 70373147
(2S)-1-[methyl-[(3S)-3-[(4-nitrophenoxy)carbonylamino]-2-oxo-4-phenylbutyl]carbamoyl]pyrrolidine-2-carboxylic acid
CID 54532108
benzyl (2S)-1-[[(3S)-3-(cyclohexylcarbamoylamino)-2-oxo-4-phenylbutyl]-methylcarbamoyl]pyrrolidine-2-carboxylate
CID 131715914
1-(1-phenylpropan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 63010608
1-[benzyl(methyl)carbamoyl]piperidine-2-carboxylic acid
CID 61186390
(2S)-3-phenyl-2-(piperidine-1-carbonylamino)propanoic acid
CID 942242
(2R)-2-(azepane-1-carbonylamino)-3-phenylpropanoic acid
CID 104901968
(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 10039116
(2R)-1-[(2S)-2-(3-hydroxybutanoylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 71407969
(2R)-1-[(2R)-2-[[(2R)-2-hydroxy-3-phenylpropanoyl]-methylamino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 51694121
1-[(2R)-3-phenyl-2-(propan-2-ylsulfamoylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 67652168
(2R)-1-[(5R)-2,5-dibenzyl-6-oxo-6-pyrrolidin-1-ylhexanoyl]pyrrolidine-2-carboxylic acid
CID 140994321

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[methyl-[(3S)-2-oxo-4-phenyl-3-(piperidine-1-carbonylamino)butyl]carbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[methyl-[(3S)-2-oxo-4-phenyl-3-(piperidine-1-carbonylamino)butyl]carbamoyl]pyrrolidine-2-carboxylic acid (CID 14127232) is (2S)-1-[methyl-[(3S)-2-oxo-4-phenyl-3-(piperidine-1-carbonylamino)butyl]carbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[methyl-[(3S)-2-oxo-4-phenyl-3-(piperidine-1-carbonylamino)butyl]carbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[methyl-[(3S)-2-oxo-4-phenyl-3-(piperidine-1-carbonylamino)butyl]carbamoyl]pyrrolidine-2-carboxylic acid is CN(CC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCCCC1)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[methyl-[(3S)-2-oxo-4-phenyl-3-(piperidine-1-carbonylamino)butyl]carbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is BGWFTYIPDWXXPA-OALUTQOASA-N. The full InChI is InChI=1S/C23H32N4O5/c1-25(23(32)27-14-8-11-19(27)21(29)30)16-20(28)18(15-17-9-4-2-5-10-17)24-22(31)26-12-6-3-7-13-26/h2,4-5,9-10,18-19H,3,6-8,11-16H2,1H3,(H,24,31)(H,29,30)/t18-,19-/m0/s1.
What are the key properties of (2S)-1-[methyl-[(3S)-2-oxo-4-phenyl-3-(piperidine-1-carbonylamino)butyl]carbamoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[methyl-[(3S)-2-oxo-4-phenyl-3-(piperidine-1-carbonylamino)butyl]carbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 444.53 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[methyl-[(3S)-2-oxo-4-phenyl-3-(piperidine-1-carbonylamino)butyl]carbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 14127232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).