(2S)-2-[5-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-methoxyphenoxy]propanoic acid

C34H40N2O5 — CID 71074848

IUPAC(2S)-2-[5-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-methoxyphenoxy]propanoic acid
SMILESCOc1ccc(Cn2c(C)c(C)c3cc(C(=O)N[C@@H](C)c4ccc(C(C)(C)C)cc4)ccc32)cc1O[C@@H](C)C(=O)O
InChIInChI=1S/C34H40N2O5/c1-20-22(3)36(19-24-9-16-30(40-8)31(17-24)41-23(4)33(38)39)29-15-12-26(18-28(20)29)32(37)35-21(2)25-10-13-27(14-11-25)34(5,6)7/h9-18,21,23H,19H2,1-8H3,(H,35,37)(H,38,39)/t21-,23-/m0/s1
InChIKeyUYJKNFRRSPQXSM-GMAHTHKFSA-N
MW556.70 g/mol
LogP6.96
Rot. Bonds9

About (2S)-2-[5-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-methoxyphenoxy]propanoic acid

(2S)-2-[5-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-methoxyphenoxy]propanoic acid (PubChem CID 71074848) has the molecular formula C34H40N2O5 and a molecular weight of 556.70 g/mol. Its IUPAC name is (2S)-2-[5-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-methoxyphenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[5-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-methoxyphenoxy]propanoic acid
PubChem CID71074848
Molecular FormulaC34H40N2O5
Molecular Weight556.70 g/mol
Exact Mass556.29
IUPAC Name(2S)-2-[5-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-methoxyphenoxy]propanoic acid
SMILESCOc1ccc(Cn2c(C)c(C)c3cc(C(=O)N[C@@H](C)c4ccc(C(C)(C)C)cc4)ccc32)cc1O[C@@H](C)C(=O)O
InChIInChI=1S/C34H40N2O5/c1-20-22(3)36(19-24-9-16-30(40-8)31(17-24)41-23(4)33(38)39)29-15-12-26(18-28(20)29)32(37)35-21(2)25-10-13-27(14-11-25)34(5,6)7/h9-18,21,23H,19H2,1-8H3,(H,35,37)(H,38,39)/t21-,23-/m0/s1
InChIKeyUYJKNFRRSPQXSM-GMAHTHKFSA-N
XLogP6.96
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.70
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-methoxyphenoxy]propanoic acid?
The IUPAC name of (2S)-2-[5-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-methoxyphenoxy]propanoic acid (CID 71074848) is (2S)-2-[5-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-methoxyphenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[5-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-methoxyphenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[5-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-methoxyphenoxy]propanoic acid is COc1ccc(Cn2c(C)c(C)c3cc(C(=O)N[C@@H](C)c4ccc(C(C)(C)C)cc4)ccc32)cc1O[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[5-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-methoxyphenoxy]propanoic acid?
The InChIKey is UYJKNFRRSPQXSM-GMAHTHKFSA-N. The full InChI is InChI=1S/C34H40N2O5/c1-20-22(3)36(19-24-9-16-30(40-8)31(17-24)41-23(4)33(38)39)29-15-12-26(18-28(20)29)32(37)35-21(2)25-10-13-27(14-11-25)34(5,6)7/h9-18,21,23H,19H2,1-8H3,(H,35,37)(H,38,39)/t21-,23-/m0/s1.
What are the key properties of (2S)-2-[5-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-methoxyphenoxy]propanoic acid?
(2S)-2-[5-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-methoxyphenoxy]propanoic acid has a molecular weight of 556.70 g/mol, XLogP of 6.96, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]-2-methoxyphenoxy]propanoic acid is sourced from PubChem (CID 71074848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).