(2S)-1-[(3S)-3-amino-3-(2-methoxyphenyl)propanoyl]-N-[(2S)-3-oxo-1-pyridin-4-ylbutan-2-yl]-4-pyridin-4-yloxypyrrolidine-2-carboxamide

C29H33N5O5 — CID 176681528

IUPAC(2S)-1-[(3S)-3-amino-3-(2-methoxyphenyl)propanoyl]-N-[(2S)-3-oxo-1-pyridin-4-ylbutan-2-yl]-4-pyridin-4-yloxypyrrolidine-2-carboxamide
SMILESCOc1ccccc1[C@@H](N)CC(=O)N1CC(Oc2ccncc2)C[C@H]1C(=O)N[C@@H](Cc1ccncc1)C(C)=O
InChIInChI=1S/C29H33N5O5/c1-19(35)25(15-20-7-11-31-12-8-20)33-29(37)26-16-22(39-21-9-13-32-14-10-21)18-34(26)28(36)17-24(30)23-5-3-4-6-27(23)38-2/h3-14,22,24-26H,15-18,30H2,1-2H3,(H,33,37)/t22?,24-,25-,26-/m0/s1
InChIKeyAKAWCDJAULCFKL-FYEYIQNQSA-N
MW531.61 g/mol
LogP2.24
Rot. Bonds11

About (2S)-1-[(3S)-3-amino-3-(2-methoxyphenyl)propanoyl]-N-[(2S)-3-oxo-1-pyridin-4-ylbutan-2-yl]-4-pyridin-4-yloxypyrrolidine-2-carboxamide

(2S)-1-[(3S)-3-amino-3-(2-methoxyphenyl)propanoyl]-N-[(2S)-3-oxo-1-pyridin-4-ylbutan-2-yl]-4-pyridin-4-yloxypyrrolidine-2-carboxamide (PubChem CID 176681528) has the molecular formula C29H33N5O5 and a molecular weight of 531.61 g/mol. Its IUPAC name is (2S)-1-[(3S)-3-amino-3-(2-methoxyphenyl)propanoyl]-N-[(2S)-3-oxo-1-pyridin-4-ylbutan-2-yl]-4-pyridin-4-yloxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(3S)-3-amino-3-(2-methoxyphenyl)propanoyl]-N-[(2S)-3-oxo-1-pyridin-4-ylbutan-2-yl]-4-pyridin-4-yloxypyrrolidine-2-carboxamide
PubChem CID176681528
Molecular FormulaC29H33N5O5
Molecular Weight531.61 g/mol
Exact Mass531.25
IUPAC Name(2S)-1-[(3S)-3-amino-3-(2-methoxyphenyl)propanoyl]-N-[(2S)-3-oxo-1-pyridin-4-ylbutan-2-yl]-4-pyridin-4-yloxypyrrolidine-2-carboxamide
SMILESCOc1ccccc1[C@@H](N)CC(=O)N1CC(Oc2ccncc2)C[C@H]1C(=O)N[C@@H](Cc1ccncc1)C(C)=O
InChIInChI=1S/C29H33N5O5/c1-19(35)25(15-20-7-11-31-12-8-20)33-29(37)26-16-22(39-21-9-13-32-14-10-21)18-34(26)28(36)17-24(30)23-5-3-4-6-27(23)38-2/h3-14,22,24-26H,15-18,30H2,1-2H3,(H,33,37)/t22?,24-,25-,26-/m0/s1
InChIKeyAKAWCDJAULCFKL-FYEYIQNQSA-N
XLogP2.24
TPSA136.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.61
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-1-[(3S)-3-amino-3-(2-methoxyphenyl)propanoyl]-N-[(2S)-3-oxo-1-pyridin-4-ylbutan-2-yl]-4-pyridin-4-yloxypyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3S)-3-amino-3-(2-methoxyphenyl)propanoyl]-N-[(2S)-3-oxo-1-pyridin-4-ylbutan-2-yl]-4-pyridin-4-yloxypyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(3S)-3-amino-3-(2-methoxyphenyl)propanoyl]-N-[(2S)-3-oxo-1-pyridin-4-ylbutan-2-yl]-4-pyridin-4-yloxypyrrolidine-2-carboxamide (CID 176681528) is (2S)-1-[(3S)-3-amino-3-(2-methoxyphenyl)propanoyl]-N-[(2S)-3-oxo-1-pyridin-4-ylbutan-2-yl]-4-pyridin-4-yloxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(3S)-3-amino-3-(2-methoxyphenyl)propanoyl]-N-[(2S)-3-oxo-1-pyridin-4-ylbutan-2-yl]-4-pyridin-4-yloxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(3S)-3-amino-3-(2-methoxyphenyl)propanoyl]-N-[(2S)-3-oxo-1-pyridin-4-ylbutan-2-yl]-4-pyridin-4-yloxypyrrolidine-2-carboxamide is COc1ccccc1[C@@H](N)CC(=O)N1CC(Oc2ccncc2)C[C@H]1C(=O)N[C@@H](Cc1ccncc1)C(C)=O.
What is the InChIKey of (2S)-1-[(3S)-3-amino-3-(2-methoxyphenyl)propanoyl]-N-[(2S)-3-oxo-1-pyridin-4-ylbutan-2-yl]-4-pyridin-4-yloxypyrrolidine-2-carboxamide?
The InChIKey is AKAWCDJAULCFKL-FYEYIQNQSA-N. The full InChI is InChI=1S/C29H33N5O5/c1-19(35)25(15-20-7-11-31-12-8-20)33-29(37)26-16-22(39-21-9-13-32-14-10-21)18-34(26)28(36)17-24(30)23-5-3-4-6-27(23)38-2/h3-14,22,24-26H,15-18,30H2,1-2H3,(H,33,37)/t22?,24-,25-,26-/m0/s1.
What are the key properties of (2S)-1-[(3S)-3-amino-3-(2-methoxyphenyl)propanoyl]-N-[(2S)-3-oxo-1-pyridin-4-ylbutan-2-yl]-4-pyridin-4-yloxypyrrolidine-2-carboxamide?
(2S)-1-[(3S)-3-amino-3-(2-methoxyphenyl)propanoyl]-N-[(2S)-3-oxo-1-pyridin-4-ylbutan-2-yl]-4-pyridin-4-yloxypyrrolidine-2-carboxamide has a molecular weight of 531.61 g/mol, XLogP of 2.24, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3S)-3-amino-3-(2-methoxyphenyl)propanoyl]-N-[(2S)-3-oxo-1-pyridin-4-ylbutan-2-yl]-4-pyridin-4-yloxypyrrolidine-2-carboxamide is sourced from PubChem (CID 176681528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).