(2S)-3-(1H-indol-3-yl)-2-[[6-(5-methoxy-1H-indol-3-yl)-4-oxo-6-[4-(trifluoromethyl)phenyl]hexanoyl]amino]propanoic acid

C33H30F3N3O5 — CID 44569137

IUPAC(2S)-3-(1H-indol-3-yl)-2-[[6-(5-methoxy-1H-indol-3-yl)-4-oxo-6-[4-(trifluoromethyl)phenyl]hexanoyl]amino]propanoic acid
SMILESCOc1ccc2[nH]cc(C(CC(=O)CCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c3ccc(C(F)(F)F)cc3)c2c1
InChIInChI=1S/C33H30F3N3O5/c1-44-23-11-12-29-26(16-23)27(18-38-29)25(19-6-8-21(9-7-19)33(34,35)36)15-22(40)10-13-31(41)39-30(32(42)43)14-20-17-37-28-5-3-2-4-24(20)28/h2-9,11-12,16-18,25,30,37-38H,10,13-15H2,1H3,(H,39,41)(H,42,43)/t25?,30-/m0/s1
InChIKeyWOMQQFFQGCEMRG-QNGSWNHHSA-N
MW605.61 g/mol
LogP6.36
Rot. Bonds12

About (2S)-3-(1H-indol-3-yl)-2-[[6-(5-methoxy-1H-indol-3-yl)-4-oxo-6-[4-(trifluoromethyl)phenyl]hexanoyl]amino]propanoic acid

(2S)-3-(1H-indol-3-yl)-2-[[6-(5-methoxy-1H-indol-3-yl)-4-oxo-6-[4-(trifluoromethyl)phenyl]hexanoyl]amino]propanoic acid (PubChem CID 44569137) has the molecular formula C33H30F3N3O5 and a molecular weight of 605.61 g/mol. Its IUPAC name is (2S)-3-(1H-indol-3-yl)-2-[[6-(5-methoxy-1H-indol-3-yl)-4-oxo-6-[4-(trifluoromethyl)phenyl]hexanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-indol-3-yl)-2-[[6-(5-methoxy-1H-indol-3-yl)-4-oxo-6-[4-(trifluoromethyl)phenyl]hexanoyl]amino]propanoic acid
PubChem CID44569137
Molecular FormulaC33H30F3N3O5
Molecular Weight605.61 g/mol
Exact Mass605.21
IUPAC Name(2S)-3-(1H-indol-3-yl)-2-[[6-(5-methoxy-1H-indol-3-yl)-4-oxo-6-[4-(trifluoromethyl)phenyl]hexanoyl]amino]propanoic acid
SMILESCOc1ccc2[nH]cc(C(CC(=O)CCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c3ccc(C(F)(F)F)cc3)c2c1
InChIInChI=1S/C33H30F3N3O5/c1-44-23-11-12-29-26(16-23)27(18-38-29)25(19-6-8-21(9-7-19)33(34,35)36)15-22(40)10-13-31(41)39-30(32(42)43)14-20-17-37-28-5-3-2-4-24(20)28/h2-9,11-12,16-18,25,30,37-38H,10,13-15H2,1H3,(H,39,41)(H,42,43)/t25?,30-/m0/s1
InChIKeyWOMQQFFQGCEMRG-QNGSWNHHSA-N
XLogP6.36
TPSA124.28 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.61
LogP ≤ 56.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-3-(1H-indol-3-yl)-2-[[6-(5-methoxy-1H-indol-3-yl)-4-oxo-6-[4-(trifluoromethyl)phenyl]hexanoyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[[6-(5-methoxy-1H-indol-3-yl)-4-oxo-6-[4-(trifluoromethyl)phenyl]hexanoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(1H-indol-3-yl)-2-[[6-(5-methoxy-1H-indol-3-yl)-4-oxo-6-[4-(trifluoromethyl)phenyl]hexanoyl]amino]propanoic acid (CID 44569137) is (2S)-3-(1H-indol-3-yl)-2-[[6-(5-methoxy-1H-indol-3-yl)-4-oxo-6-[4-(trifluoromethyl)phenyl]hexanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(1H-indol-3-yl)-2-[[6-(5-methoxy-1H-indol-3-yl)-4-oxo-6-[4-(trifluoromethyl)phenyl]hexanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(1H-indol-3-yl)-2-[[6-(5-methoxy-1H-indol-3-yl)-4-oxo-6-[4-(trifluoromethyl)phenyl]hexanoyl]amino]propanoic acid is COc1ccc2[nH]cc(C(CC(=O)CCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c3ccc(C(F)(F)F)cc3)c2c1.
What is the InChIKey of (2S)-3-(1H-indol-3-yl)-2-[[6-(5-methoxy-1H-indol-3-yl)-4-oxo-6-[4-(trifluoromethyl)phenyl]hexanoyl]amino]propanoic acid?
The InChIKey is WOMQQFFQGCEMRG-QNGSWNHHSA-N. The full InChI is InChI=1S/C33H30F3N3O5/c1-44-23-11-12-29-26(16-23)27(18-38-29)25(19-6-8-21(9-7-19)33(34,35)36)15-22(40)10-13-31(41)39-30(32(42)43)14-20-17-37-28-5-3-2-4-24(20)28/h2-9,11-12,16-18,25,30,37-38H,10,13-15H2,1H3,(H,39,41)(H,42,43)/t25?,30-/m0/s1.
What are the key properties of (2S)-3-(1H-indol-3-yl)-2-[[6-(5-methoxy-1H-indol-3-yl)-4-oxo-6-[4-(trifluoromethyl)phenyl]hexanoyl]amino]propanoic acid?
(2S)-3-(1H-indol-3-yl)-2-[[6-(5-methoxy-1H-indol-3-yl)-4-oxo-6-[4-(trifluoromethyl)phenyl]hexanoyl]amino]propanoic acid has a molecular weight of 605.61 g/mol, XLogP of 6.36, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-indol-3-yl)-2-[[6-(5-methoxy-1H-indol-3-yl)-4-oxo-6-[4-(trifluoromethyl)phenyl]hexanoyl]amino]propanoic acid is sourced from PubChem (CID 44569137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).