(2S)-1-acetyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide

C17H23N3O3 — CID 71372548

IUPAC(2S)-1-acetyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
SMILESCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(C)=O
InChIInChI=1S/C17H23N3O3/c1-12(21)20-10-6-9-15(20)17(23)19-14(16(22)18-2)11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,6,9-11H2,1-2H3,(H,18,22)(H,19,23)/t14-,15-/m0/s1
InChIKeyMICMKEFUMHHXDI-GJZGRUSLSA-N
MW317.39 g/mol
LogP0.47
Rot. Bonds5

About (2S)-1-acetyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-acetyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 71372548) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is (2S)-1-acetyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-acetyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
PubChem CID71372548
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name(2S)-1-acetyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
SMILESCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(C)=O
InChIInChI=1S/C17H23N3O3/c1-12(21)20-10-6-9-15(20)17(23)19-14(16(22)18-2)11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,6,9-11H2,1-2H3,(H,18,22)(H,19,23)/t14-,15-/m0/s1
InChIKeyMICMKEFUMHHXDI-GJZGRUSLSA-N
XLogP0.47
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,2-dimethylpropanoyl)-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 71328887
(2S)-1-[(2R)-1-(2,2-dimethylpropanoyl)pyrrolidine-2-carbonyl]-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 102394151
(2S)-1-acetyl-N-[(2S)-1-[(2S)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 71401022
(2S)-1-acetyl-N-[2-[(2S)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]pyrrolidine-2-carboxamide
CID 10127616
(2S)-1-acetyl-N-[(2S)-1-[[(2S)-1-[[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
CID 10254514
(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 11902969
N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]cyclopropanecarboxamide
CID 54773713
(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 10403659
2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 18238397
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 66559191
(2S)-2-[[(2S)-2-[[(2S)-1-but-2-ynoylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-(methylamino)-5-oxopentanoic acid
CID 177315807
1-[(2S)-2-amino-3-phenylpropanoyl]-N-methylpyrrolidine-2-carboxamide
CID 61164772

Frequently Asked Questions

What is the IUPAC name of (2S)-1-acetyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-acetyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide (CID 71372548) is (2S)-1-acetyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-acetyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-acetyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide is CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(C)=O.
What is the InChIKey of (2S)-1-acetyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is MICMKEFUMHHXDI-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-12(21)20-10-6-9-15(20)17(23)19-14(16(22)18-2)11-13-7-4-3-5-8-13/h3-5,7-8,14-15H,6,9-11H2,1-2H3,(H,18,22)(H,19,23)/t14-,15-/m0/s1.
What are the key properties of (2S)-1-acetyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-acetyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 317.39 g/mol, XLogP of 0.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-acetyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 71372548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).