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

C34H40N2O4 — CID 71075633

IUPAC(2S)-2-[3-[1-[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]ethyl]phenoxy]propanoic acid
SMILESCc1c(C)n(C(C)c2cccc(O[C@@H](C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3ccc(C(C)(C)C)cc3)cc12
InChIInChI=1S/C34H40N2O4/c1-20-22(3)36(23(4)26-10-9-11-29(18-26)40-24(5)33(38)39)31-17-14-27(19-30(20)31)32(37)35-21(2)25-12-15-28(16-13-25)34(6,7)8/h9-19,21,23-24H,1-8H3,(H,35,37)(H,38,39)/t21-,23?,24-/m0/s1
InChIKeyMLFXYZDRAAETQC-LMOFDZDWSA-N
MW540.70 g/mol
LogP7.51
Rot. Bonds8

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

(2S)-2-[3-[1-[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]ethyl]phenoxy]propanoic acid (PubChem CID 71075633) has the molecular formula C34H40N2O4 and a molecular weight of 540.70 g/mol. Its IUPAC name is (2S)-2-[3-[1-[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]ethyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-[1-[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]ethyl]phenoxy]propanoic acid
PubChem CID71075633
Molecular FormulaC34H40N2O4
Molecular Weight540.70 g/mol
Exact Mass540.30
IUPAC Name(2S)-2-[3-[1-[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]ethyl]phenoxy]propanoic acid
SMILESCc1c(C)n(C(C)c2cccc(O[C@@H](C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3ccc(C(C)(C)C)cc3)cc12
InChIInChI=1S/C34H40N2O4/c1-20-22(3)36(23(4)26-10-9-11-29(18-26)40-24(5)33(38)39)31-17-14-27(19-30(20)31)32(37)35-21(2)25-12-15-28(16-13-25)34(6,7)8/h9-19,21,23-24H,1-8H3,(H,35,37)(H,38,39)/t21-,23?,24-/m0/s1
InChIKeyMLFXYZDRAAETQC-LMOFDZDWSA-N
XLogP7.51
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.70
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[1-[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]ethyl]phenoxy]propanoic acid?
The IUPAC name of (2S)-2-[3-[1-[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]ethyl]phenoxy]propanoic acid (CID 71075633) is (2S)-2-[3-[1-[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]ethyl]phenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[3-[1-[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]ethyl]phenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[3-[1-[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]ethyl]phenoxy]propanoic acid is Cc1c(C)n(C(C)c2cccc(O[C@@H](C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3ccc(C(C)(C)C)cc3)cc12.
What is the InChIKey of (2S)-2-[3-[1-[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]ethyl]phenoxy]propanoic acid?
The InChIKey is MLFXYZDRAAETQC-LMOFDZDWSA-N. The full InChI is InChI=1S/C34H40N2O4/c1-20-22(3)36(23(4)26-10-9-11-29(18-26)40-24(5)33(38)39)31-17-14-27(19-30(20)31)32(37)35-21(2)25-12-15-28(16-13-25)34(6,7)8/h9-19,21,23-24H,1-8H3,(H,35,37)(H,38,39)/t21-,23?,24-/m0/s1.
What are the key properties of (2S)-2-[3-[1-[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]ethyl]phenoxy]propanoic acid?
(2S)-2-[3-[1-[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]ethyl]phenoxy]propanoic acid has a molecular weight of 540.70 g/mol, XLogP of 7.51, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[1-[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]ethyl]phenoxy]propanoic acid is sourced from PubChem (CID 71075633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).