(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-(3-phenylpropyl)pyrrolidin-1-yl]butan-2-yl]propanamide

C21H33N3O2 — CID 23646335

IUPAC(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-(3-phenylpropyl)pyrrolidin-1-yl]butan-2-yl]propanamide
SMILESCC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1CCCc1ccccc1
InChIInChI=1S/C21H33N3O2/c1-15(2)19(23-20(25)16(3)22)21(26)24-14-8-13-18(24)12-7-11-17-9-5-4-6-10-17/h4-6,9-10,15-16,18-19H,7-8,11-14,22H2,1-3H3,(H,23,25)/t16-,18+,19-/m0/s1
InChIKeyUUZJQDOGNYCTBE-UHOSZYNNSA-N
MW359.51 g/mol
LogP2.49
Rot. Bonds8

About (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-(3-phenylpropyl)pyrrolidin-1-yl]butan-2-yl]propanamide

(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-(3-phenylpropyl)pyrrolidin-1-yl]butan-2-yl]propanamide (PubChem CID 23646335) has the molecular formula C21H33N3O2 and a molecular weight of 359.51 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-(3-phenylpropyl)pyrrolidin-1-yl]butan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-(3-phenylpropyl)pyrrolidin-1-yl]butan-2-yl]propanamide
PubChem CID23646335
Molecular FormulaC21H33N3O2
Molecular Weight359.51 g/mol
Exact Mass359.26
IUPAC Name(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-(3-phenylpropyl)pyrrolidin-1-yl]butan-2-yl]propanamide
SMILESCC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1CCCc1ccccc1
InChIInChI=1S/C21H33N3O2/c1-15(2)19(23-20(25)16(3)22)21(26)24-14-8-13-18(24)12-7-11-17-9-5-4-6-10-17/h4-6,9-10,15-16,18-19H,7-8,11-14,22H2,1-3H3,(H,23,25)/t16-,18+,19-/m0/s1
InChIKeyUUZJQDOGNYCTBE-UHOSZYNNSA-N
XLogP2.49
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-(3-phenylpropyl)pyrrolidin-1-yl]butan-2-yl]propanamide?
The IUPAC name of (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-(3-phenylpropyl)pyrrolidin-1-yl]butan-2-yl]propanamide (CID 23646335) is (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-(3-phenylpropyl)pyrrolidin-1-yl]butan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-(3-phenylpropyl)pyrrolidin-1-yl]butan-2-yl]propanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-(3-phenylpropyl)pyrrolidin-1-yl]butan-2-yl]propanamide is CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1CCCc1ccccc1.
What is the InChIKey of (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-(3-phenylpropyl)pyrrolidin-1-yl]butan-2-yl]propanamide?
The InChIKey is UUZJQDOGNYCTBE-UHOSZYNNSA-N. The full InChI is InChI=1S/C21H33N3O2/c1-15(2)19(23-20(25)16(3)22)21(26)24-14-8-13-18(24)12-7-11-17-9-5-4-6-10-17/h4-6,9-10,15-16,18-19H,7-8,11-14,22H2,1-3H3,(H,23,25)/t16-,18+,19-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-(3-phenylpropyl)pyrrolidin-1-yl]butan-2-yl]propanamide?
(2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-(3-phenylpropyl)pyrrolidin-1-yl]butan-2-yl]propanamide has a molecular weight of 359.51 g/mol, XLogP of 2.49, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-3-methyl-1-oxo-1-[(2R)-2-(3-phenylpropyl)pyrrolidin-1-yl]butan-2-yl]propanamide is sourced from PubChem (CID 23646335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).