(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]propanamide

C25H33N3O4 — CID 58533418

IUPAC(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]propanamide
SMILESCC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CC(Oc2ccccc2)C[C@H]1COc1ccccc1
InChIInChI=1S/C25H33N3O4/c1-17(2)23(27-24(29)18(3)26)25(30)28-15-22(32-21-12-8-5-9-13-21)14-19(28)16-31-20-10-6-4-7-11-20/h4-13,17-19,22-23H,14-16,26H2,1-3H3,(H,27,29)/t18-,19-,22?,23-/m0/s1
InChIKeySDXSBOFVEBRDTF-GPFJOLOPSA-N
MW439.56 g/mol
LogP2.60
Rot. Bonds9

About (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]propanamide

(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]propanamide (PubChem CID 58533418) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]propanamide
PubChem CID58533418
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC Name(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]propanamide
SMILESCC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CC(Oc2ccccc2)C[C@H]1COc1ccccc1
InChIInChI=1S/C25H33N3O4/c1-17(2)23(27-24(29)18(3)26)25(30)28-15-22(32-21-12-8-5-9-13-21)14-19(28)16-31-20-10-6-4-7-11-20/h4-13,17-19,22-23H,14-16,26H2,1-3H3,(H,27,29)/t18-,19-,22?,23-/m0/s1
InChIKeySDXSBOFVEBRDTF-GPFJOLOPSA-N
XLogP2.60
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]propanamide?
The IUPAC name of (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]propanamide (CID 58533418) is (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]propanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]propanamide is CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CC(Oc2ccccc2)C[C@H]1COc1ccccc1.
What is the InChIKey of (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]propanamide?
The InChIKey is SDXSBOFVEBRDTF-GPFJOLOPSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-17(2)23(27-24(29)18(3)26)25(30)28-15-22(32-21-12-8-5-9-13-21)14-19(28)16-31-20-10-6-4-7-11-20/h4-13,17-19,22-23H,14-16,26H2,1-3H3,(H,27,29)/t18-,19-,22?,23-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]propanamide?
(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]propanamide has a molecular weight of 439.56 g/mol, XLogP of 2.60, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2S)-4-phenoxy-2-(phenoxymethyl)pyrrolidin-1-yl]butan-2-yl]propanamide is sourced from PubChem (CID 58533418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).