5-[[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]methyl]-2-[2-(2-carboxyanilino)-5-(trifluoromethyl)anilino]benzoic acid

C33H28F3N5O5 — CID 45117683

IUPAC5-[[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]methyl]-2-[2-(2-carboxyanilino)-5-(trifluoromethyl)anilino]benzoic acid
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccc(Nc2cc(C(F)(F)F)ccc2Nc2ccccc2C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C33H28F3N5O5/c34-33(35,36)20-10-12-28(40-26-8-4-2-6-22(26)31(43)44)29(15-20)41-27-11-9-18(13-23(27)32(45)46)16-39-30(42)24(37)14-19-17-38-25-7-3-1-5-21(19)25/h1-13,15,17,24,38,40-41H,14,16,37H2,(H,39,42)(H,43,44)(H,45,46)/t24-/m0/s1
InChIKeyBIERGFGXOMRIMJ-DEOSSOPVSA-N
MW631.61 g/mol
LogP6.26
Rot. Bonds11

About 5-[[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]methyl]-2-[2-(2-carboxyanilino)-5-(trifluoromethyl)anilino]benzoic acid

5-[[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]methyl]-2-[2-(2-carboxyanilino)-5-(trifluoromethyl)anilino]benzoic acid (PubChem CID 45117683) has the molecular formula C33H28F3N5O5 and a molecular weight of 631.61 g/mol. Its IUPAC name is 5-[[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]methyl]-2-[2-(2-carboxyanilino)-5-(trifluoromethyl)anilino]benzoic acid.

Molecular Properties

Compound Name5-[[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]methyl]-2-[2-(2-carboxyanilino)-5-(trifluoromethyl)anilino]benzoic acid
PubChem CID45117683
Molecular FormulaC33H28F3N5O5
Molecular Weight631.61 g/mol
Exact Mass631.20
IUPAC Name5-[[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]methyl]-2-[2-(2-carboxyanilino)-5-(trifluoromethyl)anilino]benzoic acid
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccc(Nc2cc(C(F)(F)F)ccc2Nc2ccccc2C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C33H28F3N5O5/c34-33(35,36)20-10-12-28(40-26-8-4-2-6-22(26)31(43)44)29(15-20)41-27-11-9-18(13-23(27)32(45)46)16-39-30(42)24(37)14-19-17-38-25-7-3-1-5-21(19)25/h1-13,15,17,24,38,40-41H,14,16,37H2,(H,39,42)(H,43,44)(H,45,46)/t24-/m0/s1
InChIKeyBIERGFGXOMRIMJ-DEOSSOPVSA-N
XLogP6.26
TPSA169.57 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500631.61
LogP ≤ 56.26
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]methyl]-2-[2-(2-carboxyanilino)-5-(trifluoromethyl)anilino]benzoic acid?
The IUPAC name of 5-[[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]methyl]-2-[2-(2-carboxyanilino)-5-(trifluoromethyl)anilino]benzoic acid (CID 45117683) is 5-[[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]methyl]-2-[2-(2-carboxyanilino)-5-(trifluoromethyl)anilino]benzoic acid.
What is the SMILES notation for 5-[[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]methyl]-2-[2-(2-carboxyanilino)-5-(trifluoromethyl)anilino]benzoic acid?
The canonical SMILES for 5-[[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]methyl]-2-[2-(2-carboxyanilino)-5-(trifluoromethyl)anilino]benzoic acid is N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccc(Nc2cc(C(F)(F)F)ccc2Nc2ccccc2C(=O)O)c(C(=O)O)c1.
What is the InChIKey of 5-[[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]methyl]-2-[2-(2-carboxyanilino)-5-(trifluoromethyl)anilino]benzoic acid?
The InChIKey is BIERGFGXOMRIMJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C33H28F3N5O5/c34-33(35,36)20-10-12-28(40-26-8-4-2-6-22(26)31(43)44)29(15-20)41-27-11-9-18(13-23(27)32(45)46)16-39-30(42)24(37)14-19-17-38-25-7-3-1-5-21(19)25/h1-13,15,17,24,38,40-41H,14,16,37H2,(H,39,42)(H,43,44)(H,45,46)/t24-/m0/s1.
What are the key properties of 5-[[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]methyl]-2-[2-(2-carboxyanilino)-5-(trifluoromethyl)anilino]benzoic acid?
5-[[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]methyl]-2-[2-(2-carboxyanilino)-5-(trifluoromethyl)anilino]benzoic acid has a molecular weight of 631.61 g/mol, XLogP of 6.26, 11 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]methyl]-2-[2-(2-carboxyanilino)-5-(trifluoromethyl)anilino]benzoic acid is sourced from PubChem (CID 45117683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).