(2R,3S)-3-methyl-2-[[2-(4-methylphenoxy)acetyl]amino]-N-(3-pyrrolidin-1-ylphenyl)pentanamide

C25H33N3O3 — CID 95287306

IUPAC(2R,3S)-3-methyl-2-[[2-(4-methylphenoxy)acetyl]amino]-N-(3-pyrrolidin-1-ylphenyl)pentanamide
SMILESCC[C@H](C)[C@@H](NC(=O)COc1ccc(C)cc1)C(=O)Nc1cccc(N2CCCC2)c1
InChIInChI=1S/C25H33N3O3/c1-4-19(3)24(27-23(29)17-31-22-12-10-18(2)11-13-22)25(30)26-20-8-7-9-21(16-20)28-14-5-6-15-28/h7-13,16,19,24H,4-6,14-15,17H2,1-3H3,(H,26,30)(H,27,29)/t19-,24+/m0/s1
InChIKeyBMQKWGJCMOJHTR-YADARESESA-N
MW423.56 g/mol
LogP4.14
Rot. Bonds9

About (2R,3S)-3-methyl-2-[[2-(4-methylphenoxy)acetyl]amino]-N-(3-pyrrolidin-1-ylphenyl)pentanamide

(2R,3S)-3-methyl-2-[[2-(4-methylphenoxy)acetyl]amino]-N-(3-pyrrolidin-1-ylphenyl)pentanamide (PubChem CID 95287306) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is (2R,3S)-3-methyl-2-[[2-(4-methylphenoxy)acetyl]amino]-N-(3-pyrrolidin-1-ylphenyl)pentanamide.

Molecular Properties

Compound Name(2R,3S)-3-methyl-2-[[2-(4-methylphenoxy)acetyl]amino]-N-(3-pyrrolidin-1-ylphenyl)pentanamide
PubChem CID95287306
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Name(2R,3S)-3-methyl-2-[[2-(4-methylphenoxy)acetyl]amino]-N-(3-pyrrolidin-1-ylphenyl)pentanamide
SMILESCC[C@H](C)[C@@H](NC(=O)COc1ccc(C)cc1)C(=O)Nc1cccc(N2CCCC2)c1
InChIInChI=1S/C25H33N3O3/c1-4-19(3)24(27-23(29)17-31-22-12-10-18(2)11-13-22)25(30)26-20-8-7-9-21(16-20)28-14-5-6-15-28/h7-13,16,19,24H,4-6,14-15,17H2,1-3H3,(H,26,30)(H,27,29)/t19-,24+/m0/s1
InChIKeyBMQKWGJCMOJHTR-YADARESESA-N
XLogP4.14
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-methyl-2-[[2-(4-methylphenoxy)acetyl]amino]-N-(3-pyrrolidin-1-ylphenyl)pentanamide?
The IUPAC name of (2R,3S)-3-methyl-2-[[2-(4-methylphenoxy)acetyl]amino]-N-(3-pyrrolidin-1-ylphenyl)pentanamide (CID 95287306) is (2R,3S)-3-methyl-2-[[2-(4-methylphenoxy)acetyl]amino]-N-(3-pyrrolidin-1-ylphenyl)pentanamide.
What is the SMILES notation for (2R,3S)-3-methyl-2-[[2-(4-methylphenoxy)acetyl]amino]-N-(3-pyrrolidin-1-ylphenyl)pentanamide?
The canonical SMILES for (2R,3S)-3-methyl-2-[[2-(4-methylphenoxy)acetyl]amino]-N-(3-pyrrolidin-1-ylphenyl)pentanamide is CC[C@H](C)[C@@H](NC(=O)COc1ccc(C)cc1)C(=O)Nc1cccc(N2CCCC2)c1.
What is the InChIKey of (2R,3S)-3-methyl-2-[[2-(4-methylphenoxy)acetyl]amino]-N-(3-pyrrolidin-1-ylphenyl)pentanamide?
The InChIKey is BMQKWGJCMOJHTR-YADARESESA-N. The full InChI is InChI=1S/C25H33N3O3/c1-4-19(3)24(27-23(29)17-31-22-12-10-18(2)11-13-22)25(30)26-20-8-7-9-21(16-20)28-14-5-6-15-28/h7-13,16,19,24H,4-6,14-15,17H2,1-3H3,(H,26,30)(H,27,29)/t19-,24+/m0/s1.
What are the key properties of (2R,3S)-3-methyl-2-[[2-(4-methylphenoxy)acetyl]amino]-N-(3-pyrrolidin-1-ylphenyl)pentanamide?
(2R,3S)-3-methyl-2-[[2-(4-methylphenoxy)acetyl]amino]-N-(3-pyrrolidin-1-ylphenyl)pentanamide has a molecular weight of 423.56 g/mol, XLogP of 4.14, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-methyl-2-[[2-(4-methylphenoxy)acetyl]amino]-N-(3-pyrrolidin-1-ylphenyl)pentanamide is sourced from PubChem (CID 95287306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).