(2S)-N-[(2S)-1-[(2S)-2-[[acetyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-aminopropanamide

C23H36N4O3 — CID 15948678

IUPAC(2S)-N-[(2S)-1-[(2S)-2-[[acetyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-aminopropanamide
SMILESCC(=O)N(CCc1ccccc1)C[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C
InChIInChI=1S/C23H36N4O3/c1-16(2)21(25-22(29)17(3)24)23(30)27-13-8-11-20(27)15-26(18(4)28)14-12-19-9-6-5-7-10-19/h5-7,9-10,16-17,20-21H,8,11-15,24H2,1-4H3,(H,25,29)/t17-,20-,21-/m0/s1
InChIKeyFOSWWBZHEMBRFX-YYWHXJBOSA-N
MW416.57 g/mol
LogP1.56
Rot. Bonds9

About (2S)-N-[(2S)-1-[(2S)-2-[[acetyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-aminopropanamide

(2S)-N-[(2S)-1-[(2S)-2-[[acetyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-aminopropanamide (PubChem CID 15948678) has the molecular formula C23H36N4O3 and a molecular weight of 416.57 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(2S)-2-[[acetyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-aminopropanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[(2S)-2-[[acetyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-aminopropanamide
PubChem CID15948678
Molecular FormulaC23H36N4O3
Molecular Weight416.57 g/mol
Exact Mass416.28
IUPAC Name(2S)-N-[(2S)-1-[(2S)-2-[[acetyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-aminopropanamide
SMILESCC(=O)N(CCc1ccccc1)C[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C
InChIInChI=1S/C23H36N4O3/c1-16(2)21(25-22(29)17(3)24)23(30)27-13-8-11-20(27)15-26(18(4)28)14-12-19-9-6-5-7-10-19/h5-7,9-10,16-17,20-21H,8,11-15,24H2,1-4H3,(H,25,29)/t17-,20-,21-/m0/s1
InChIKeyFOSWWBZHEMBRFX-YYWHXJBOSA-N
XLogP1.56
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[(2S)-1-[(2S)-2-[[acetyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-aminopropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[(2S)-2-[[acetyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-aminopropanamide?
The IUPAC name of (2S)-N-[(2S)-1-[(2S)-2-[[acetyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-aminopropanamide (CID 15948678) is (2S)-N-[(2S)-1-[(2S)-2-[[acetyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-aminopropanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[(2S)-2-[[acetyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-aminopropanamide?
The canonical SMILES for (2S)-N-[(2S)-1-[(2S)-2-[[acetyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-aminopropanamide is CC(=O)N(CCc1ccccc1)C[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C.
What is the InChIKey of (2S)-N-[(2S)-1-[(2S)-2-[[acetyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-aminopropanamide?
The InChIKey is FOSWWBZHEMBRFX-YYWHXJBOSA-N. The full InChI is InChI=1S/C23H36N4O3/c1-16(2)21(25-22(29)17(3)24)23(30)27-13-8-11-20(27)15-26(18(4)28)14-12-19-9-6-5-7-10-19/h5-7,9-10,16-17,20-21H,8,11-15,24H2,1-4H3,(H,25,29)/t17-,20-,21-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[(2S)-2-[[acetyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-aminopropanamide?
(2S)-N-[(2S)-1-[(2S)-2-[[acetyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-aminopropanamide has a molecular weight of 416.57 g/mol, XLogP of 1.56, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[(2S)-2-[[acetyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-aminopropanamide is sourced from PubChem (CID 15948678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).