(3R)-N-[(2S)-2-(dimethylamino)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]-5-methyl-3-phenylhexanamide

C25H33N3O3 — CID 166025324

IUPAC(3R)-N-[(2S)-2-(dimethylamino)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]-5-methyl-3-phenylhexanamide
SMILESCC(C)CC(CC(=O)NC[C@H](Cc1ccc2[nH]c(=O)oc2c1)N(C)C)c1ccccc1
InChIInChI=1S/C25H33N3O3/c1-17(2)12-20(19-8-6-5-7-9-19)15-24(29)26-16-21(28(3)4)13-18-10-11-22-23(14-18)31-25(30)27-22/h5-11,14,17,20-21H,12-13,15-16H2,1-4H3,(H,26,29)(H,27,30)/t20?,21-/m0/s1
InChIKeyOAPKZUKCVWMRGA-LBAQZLPGSA-N
MW423.56 g/mol
LogP3.93
Rot. Bonds10

About (3R)-N-[(2S)-2-(dimethylamino)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]-5-methyl-3-phenylhexanamide

(3R)-N-[(2S)-2-(dimethylamino)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]-5-methyl-3-phenylhexanamide (PubChem CID 166025324) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is (3R)-N-[(2S)-2-(dimethylamino)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]-5-methyl-3-phenylhexanamide.

Molecular Properties

Compound Name(3R)-N-[(2S)-2-(dimethylamino)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]-5-methyl-3-phenylhexanamide
PubChem CID166025324
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Name(3R)-N-[(2S)-2-(dimethylamino)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]-5-methyl-3-phenylhexanamide
SMILESCC(C)CC(CC(=O)NC[C@H](Cc1ccc2[nH]c(=O)oc2c1)N(C)C)c1ccccc1
InChIInChI=1S/C25H33N3O3/c1-17(2)12-20(19-8-6-5-7-9-19)15-24(29)26-16-21(28(3)4)13-18-10-11-22-23(14-18)31-25(30)27-22/h5-11,14,17,20-21H,12-13,15-16H2,1-4H3,(H,26,29)(H,27,30)/t20?,21-/m0/s1
InChIKeyOAPKZUKCVWMRGA-LBAQZLPGSA-N
XLogP3.93
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2S)-2-(dimethylamino)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]-5-methyl-3-phenylhexanamide?
The IUPAC name of (3R)-N-[(2S)-2-(dimethylamino)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]-5-methyl-3-phenylhexanamide (CID 166025324) is (3R)-N-[(2S)-2-(dimethylamino)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]-5-methyl-3-phenylhexanamide.
What is the SMILES notation for (3R)-N-[(2S)-2-(dimethylamino)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]-5-methyl-3-phenylhexanamide?
The canonical SMILES for (3R)-N-[(2S)-2-(dimethylamino)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]-5-methyl-3-phenylhexanamide is CC(C)CC(CC(=O)NC[C@H](Cc1ccc2[nH]c(=O)oc2c1)N(C)C)c1ccccc1.
What is the InChIKey of (3R)-N-[(2S)-2-(dimethylamino)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]-5-methyl-3-phenylhexanamide?
The InChIKey is OAPKZUKCVWMRGA-LBAQZLPGSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-17(2)12-20(19-8-6-5-7-9-19)15-24(29)26-16-21(28(3)4)13-18-10-11-22-23(14-18)31-25(30)27-22/h5-11,14,17,20-21H,12-13,15-16H2,1-4H3,(H,26,29)(H,27,30)/t20?,21-/m0/s1.
What are the key properties of (3R)-N-[(2S)-2-(dimethylamino)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]-5-methyl-3-phenylhexanamide?
(3R)-N-[(2S)-2-(dimethylamino)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]-5-methyl-3-phenylhexanamide has a molecular weight of 423.56 g/mol, XLogP of 3.93, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2S)-2-(dimethylamino)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]-5-methyl-3-phenylhexanamide is sourced from PubChem (CID 166025324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).