[(2R)-2-acetamido-2-methyl-4-[1-methyl-5-(5-phenylpent-1-ynyl)pyrrol-2-yl]butyl] acetate

C25H32N2O3 — CID 66672612

IUPAC[(2R)-2-acetamido-2-methyl-4-[1-methyl-5-(5-phenylpent-1-ynyl)pyrrol-2-yl]butyl] acetate
SMILESCC(=O)N[C@](C)(CCc1ccc(C#CCCCc2ccccc2)n1C)COC(C)=O
InChIInChI=1S/C25H32N2O3/c1-20(28)26-25(3,19-30-21(2)29)18-17-24-16-15-23(27(24)4)14-10-6-9-13-22-11-7-5-8-12-22/h5,7-8,11-12,15-16H,6,9,13,17-19H2,1-4H3,(H,26,28)/t25-/m1/s1
InChIKeyDAAOPMVHLIBRBZ-RUZDIDTESA-N
MW408.54 g/mol
LogP3.79
Rot. Bonds9

About [(2R)-2-acetamido-2-methyl-4-[1-methyl-5-(5-phenylpent-1-ynyl)pyrrol-2-yl]butyl] acetate

[(2R)-2-acetamido-2-methyl-4-[1-methyl-5-(5-phenylpent-1-ynyl)pyrrol-2-yl]butyl] acetate (PubChem CID 66672612) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is [(2R)-2-acetamido-2-methyl-4-[1-methyl-5-(5-phenylpent-1-ynyl)pyrrol-2-yl]butyl] acetate.

Molecular Properties

Compound Name[(2R)-2-acetamido-2-methyl-4-[1-methyl-5-(5-phenylpent-1-ynyl)pyrrol-2-yl]butyl] acetate
PubChem CID66672612
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Name[(2R)-2-acetamido-2-methyl-4-[1-methyl-5-(5-phenylpent-1-ynyl)pyrrol-2-yl]butyl] acetate
SMILESCC(=O)N[C@](C)(CCc1ccc(C#CCCCc2ccccc2)n1C)COC(C)=O
InChIInChI=1S/C25H32N2O3/c1-20(28)26-25(3,19-30-21(2)29)18-17-24-16-15-23(27(24)4)14-10-6-9-13-22-11-7-5-8-12-22/h5,7-8,11-12,15-16H,6,9,13,17-19H2,1-4H3,(H,26,28)/t25-/m1/s1
InChIKeyDAAOPMVHLIBRBZ-RUZDIDTESA-N
XLogP3.79
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(3-acetamido-3-methyl-5-phenylpentyl) acetate
CID 10683940
[(2R)-2-acetamido-2-methyl-4-(1-methylpyrrol-2-yl)butyl] acetate
CID 66672660
[2-acetamido-2-(acetyloxymethyl)-4-[4-(4-phenylbutyl)phenyl]butyl] acetate
CID 143349457
[2-acetamido-4-[5-(3-hydroxyprop-1-ynyl)furan-2-yl]-2-methylbutyl] acetate
CID 23031372
[3-acetamido-3-methyl-5-(4-octylphenyl)pentyl] acetate
CID 10786582
tert-butyl 3-phenylpropyl carbonate
CID 24789021
2-phenylethyl acetate
CID 7654
(2R)-2-amino-2-methyl-4-[1-methyl-5-(5-phenylpentyl)pyrrol-2-yl]butan-1-ol
CID 66672809
2-(methoxycarbonylamino)-2-methyl-4-[4-(5-phenylpent-1-ynyl)thiophen-2-yl]butanoic acid
CID 22279859
tert-butyl N-[(2R)-1-bis(prop-2-enoxy)phosphoryloxy-2-methyl-4-[1-methyl-5-(5-phenylpentanoyl)pyrrol-2-yl]butan-2-yl]carbamate
CID 66672919
(3-hydroxy-3-methyl-5-phenylpentyl) acetate
CID 14382134
[(E)-7-phenylhept-3-enyl] acetate
CID 102243528

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-acetamido-2-methyl-4-[1-methyl-5-(5-phenylpent-1-ynyl)pyrrol-2-yl]butyl] acetate?
The IUPAC name of [(2R)-2-acetamido-2-methyl-4-[1-methyl-5-(5-phenylpent-1-ynyl)pyrrol-2-yl]butyl] acetate (CID 66672612) is [(2R)-2-acetamido-2-methyl-4-[1-methyl-5-(5-phenylpent-1-ynyl)pyrrol-2-yl]butyl] acetate.
What is the SMILES notation for [(2R)-2-acetamido-2-methyl-4-[1-methyl-5-(5-phenylpent-1-ynyl)pyrrol-2-yl]butyl] acetate?
The canonical SMILES for [(2R)-2-acetamido-2-methyl-4-[1-methyl-5-(5-phenylpent-1-ynyl)pyrrol-2-yl]butyl] acetate is CC(=O)N[C@](C)(CCc1ccc(C#CCCCc2ccccc2)n1C)COC(C)=O.
What is the InChIKey of [(2R)-2-acetamido-2-methyl-4-[1-methyl-5-(5-phenylpent-1-ynyl)pyrrol-2-yl]butyl] acetate?
The InChIKey is DAAOPMVHLIBRBZ-RUZDIDTESA-N. The full InChI is InChI=1S/C25H32N2O3/c1-20(28)26-25(3,19-30-21(2)29)18-17-24-16-15-23(27(24)4)14-10-6-9-13-22-11-7-5-8-12-22/h5,7-8,11-12,15-16H,6,9,13,17-19H2,1-4H3,(H,26,28)/t25-/m1/s1.
What are the key properties of [(2R)-2-acetamido-2-methyl-4-[1-methyl-5-(5-phenylpent-1-ynyl)pyrrol-2-yl]butyl] acetate?
[(2R)-2-acetamido-2-methyl-4-[1-methyl-5-(5-phenylpent-1-ynyl)pyrrol-2-yl]butyl] acetate has a molecular weight of 408.54 g/mol, XLogP of 3.79, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-acetamido-2-methyl-4-[1-methyl-5-(5-phenylpent-1-ynyl)pyrrol-2-yl]butyl] acetate is sourced from PubChem (CID 66672612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).