(2S)-2-[[(2S)-2-[[(2R)-1-[(2R)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid

C38H41F3N6O9 — CID 11320279

IUPAC(2S)-2-[[(2S)-2-[[(2R)-1-[(2R)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid
SMILESNCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C36H40N6O7.C2HF3O2/c37-20-32(44)39-29(17-23-12-14-25(43)15-13-23)35(47)42-16-6-11-31(42)34(46)40-28(19-24-21-38-27-10-5-4-9-26(24)27)33(45)41-30(36(48)49)18-22-7-2-1-3-8-22;3-2(4,5)1(6)7/h1-5,7-10,12-15,21,28-31,38,43H,6,11,16-20,37H2,(H,39,44)(H,40,46)(H,41,45)(H,48,49);(H,6,7)/t28-,29+,30-,31+;/m0./s1
InChIKeyDBLNUWOSRXBRDG-GMVOCLMFSA-N
MW782.77 g/mol
LogP2.02
Rot. Bonds14

About (2S)-2-[[(2S)-2-[[(2R)-1-[(2R)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid

(2S)-2-[[(2S)-2-[[(2R)-1-[(2R)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 11320279) has the molecular formula C38H41F3N6O9 and a molecular weight of 782.77 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2R)-1-[(2R)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2R)-1-[(2R)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid
PubChem CID11320279
Molecular FormulaC38H41F3N6O9
Molecular Weight782.77 g/mol
Exact Mass782.29
IUPAC Name(2S)-2-[[(2S)-2-[[(2R)-1-[(2R)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid
SMILESNCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C36H40N6O7.C2HF3O2/c37-20-32(44)39-29(17-23-12-14-25(43)15-13-23)35(47)42-16-6-11-31(42)34(46)40-28(19-24-21-38-27-10-5-4-9-26(24)27)33(45)41-30(36(48)49)18-22-7-2-1-3-8-22;3-2(4,5)1(6)7/h1-5,7-10,12-15,21,28-31,38,43H,6,11,16-20,37H2,(H,39,44)(H,40,46)(H,41,45)(H,48,49);(H,6,7)/t28-,29+,30-,31+;/m0./s1
InChIKeyDBLNUWOSRXBRDG-GMVOCLMFSA-N
XLogP2.02
TPSA244.25 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.77
LogP ≤ 52.02
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[(2S)-2-[[(2R)-1-[(2R)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 10124007
2-[[1-[2-[[2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid
CID 21462332
2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 19949514
(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-1-[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 10122886
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 68816985
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 10327546
2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18297355
2-[[2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18297374
2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18483852
2-[[1-[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19951103
4-amino-2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 19949503
(2S)-2-[[(2S)-2-[[(2S)-1-[(3R)-3-amino-4-hydroxybut-1-en-2-yl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 89286449

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2R)-1-[(2R)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2R)-1-[(2R)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid (CID 11320279) is (2S)-2-[[(2S)-2-[[(2R)-1-[(2R)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2R)-1-[(2R)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2R)-1-[(2R)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid is NCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2R)-1-[(2R)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is DBLNUWOSRXBRDG-GMVOCLMFSA-N. The full InChI is InChI=1S/C36H40N6O7.C2HF3O2/c37-20-32(44)39-29(17-23-12-14-25(43)15-13-23)35(47)42-16-6-11-31(42)34(46)40-28(19-24-21-38-27-10-5-4-9-26(24)27)33(45)41-30(36(48)49)18-22-7-2-1-3-8-22;3-2(4,5)1(6)7/h1-5,7-10,12-15,21,28-31,38,43H,6,11,16-20,37H2,(H,39,44)(H,40,46)(H,41,45)(H,48,49);(H,6,7)/t28-,29+,30-,31+;/m0./s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2R)-1-[(2R)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid?
(2S)-2-[[(2S)-2-[[(2R)-1-[(2R)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 782.77 g/mol, XLogP of 2.02, 14 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2R)-1-[(2R)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11320279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).