(2R)-2-amino-3-[4-[(2S)-2-amino-3-[4-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoyl]oxyphenyl]propanoic acid;(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-methylbutanoic acid;[(2S)-2-aminopropanoyl] (2R)-2-amino-3-sulfanylpropanoate;(2R)-2-amino-3-sulfanylpropanoic acid;(2S)-2,6-diaminohexanoic acid

C53H83N11O18S2 — CID 173311173

About (2R)-2-amino-3-[4-[(2S)-2-amino-3-[4-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoyl]oxyphenyl]propanoic acid;(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-methylbutanoic acid;[(2S)-2-aminopropanoyl] (2R)-2-amino-3-sulfanylpropanoate;(2R)-2-amino-3-sulfanylpropanoic acid;(2S)-2,6-diaminohexanoic acid

(2R)-2-amino-3-[4-[(2S)-2-amino-3-[4-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoyl]oxyphenyl]propanoic acid;(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-methylbutanoic acid;[(2S)-2-aminopropanoyl] (2R)-2-amino-3-sulfanylpropanoate;(2R)-2-amino-3-sulfanylpropanoic acid;(2S)-2,6-diaminohexanoic acid (PubChem CID 173311173) has the molecular formula C53H83N11O18S2 and a molecular weight of 1226.44 g/mol. Its IUPAC name is (2R)-2-amino-3-[4-[(2S)-2-amino-3-[4-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoyl]oxyphenyl]propanoic acid;(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-methylbutanoic acid;[(2S)-2-aminopropanoyl] (2R)-2-amino-3-sulfanylpropanoate;(2R)-2-amino-3-sulfanylpropanoic acid;(2S)-2,6-diaminohexanoic acid.

Molecular Properties

• Compound Name: (2R)-2-amino-3-[4-[(2S)-2-amino-3-[4-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoyl]oxyphenyl]propanoic acid;(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-methylbutanoic acid;[(2S)-2-aminopropanoyl] (2R)-2-amino-3-sulfanylpropanoate;(2R)-2-amino-3-sulfanylpropanoic acid;(2S)-2,6-diaminohexanoic acid
• PubChem CID: 173311173
• Molecular Formula: C53H83N11O18S2
• Molecular Weight: 1226.44 g/mol
• Exact Mass: 1225.54
• IUPAC Name: (2R)-2-amino-3-[4-[(2S)-2-amino-3-[4-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoyl]oxyphenyl]propanoic acid;(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-methylbutanoic acid;[(2S)-2-aminopropanoyl] (2R)-2-amino-3-sulfanylpropanoate;(2R)-2-amino-3-sulfanylpropanoic acid;(2S)-2,6-diaminohexanoic acid
• SMILES: CC(C)[C@H](N)C(=O)O.C[C@@H](O)[C@H](N)C(=O)O.C[C@H](N)C(=O)OC(=O)[C@@H](N)CS.NCCCC[C@H](N)C(=O)O.N[C@@H](CS)C(=O)O.N[C@H](Cc1ccc(OC(=O)[C@@H](N)Cc2ccc(OC(=O)[C@H](N)Cc3c[nH]c4ccccc34)cc2)cc1)C(=O)O
• InChI: InChI=1S/C29H30N4O6.C6H12N2O3S.C6H14N2O2.C5H11NO2.C4H9NO3.C3H7NO2S/c30-23(27(34)35)13-17-5-9-20(10-6-17)38-28(36)24(31)14-18-7-11-21(12-8-18)39-29(37)25(32)15-19-16-33-26-4-2-1-3-22(19)26;1-3(7)5(9)11-6(10)4(8)2-12;7-4-2-1-3-5(8)6(9)10;1-3(2)4(6)5(7)8;1-2(6)3(5)4(7)8;4-2(1-7)3(5)6/h1-12,16,23-25,33H,13-15,30-32H2,(H,34,35);3-4,12H,2,7-8H2,1H3;5H,1-4,7-8H2,(H,9,10);3-4H,6H2,1-2H3,(H,7,8);2-3,6H,5H2,1H3,(H,7,8);2,7H,1,4H2,(H,5,6)/t23-,24+,25-;3-,4-;5-;4-;2-,3+;2-/m100010/s1
• InChIKey: XLDWNSWWEAPDOO-HYYUAWNRSA-N
• XLogP: -1.58
• TPSA: 578.69 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 25
• Rotatable Bonds: 25
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1226.44
LogP ≤ 5	-1.58
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[4-[(2S)-2-amino-3-[4-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoyl]oxyphenyl]propanoic acid;(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-methylbutanoic acid;[(2S)-2-aminopropanoyl] (2R)-2-amino-3-sulfanylpropanoate;(2R)-2-amino-3-sulfanylpropanoic acid;(2S)-2,6-diaminohexanoic acid?

The IUPAC name of (2R)-2-amino-3-[4-[(2S)-2-amino-3-[4-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoyl]oxyphenyl]propanoic acid;(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-methylbutanoic acid;[(2S)-2-aminopropanoyl] (2R)-2-amino-3-sulfanylpropanoate;(2R)-2-amino-3-sulfanylpropanoic acid;(2S)-2,6-diaminohexanoic acid (CID 173311173) is (2R)-2-amino-3-[4-[(2S)-2-amino-3-[4-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoyl]oxyphenyl]propanoic acid;(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-methylbutanoic acid;[(2S)-2-aminopropanoyl] (2R)-2-amino-3-sulfanylpropanoate;(2R)-2-amino-3-sulfanylpropanoic acid;(2S)-2,6-diaminohexanoic acid.

What is the SMILES notation for (2R)-2-amino-3-[4-[(2S)-2-amino-3-[4-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoyl]oxyphenyl]propanoic acid;(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-methylbutanoic acid;[(2S)-2-aminopropanoyl] (2R)-2-amino-3-sulfanylpropanoate;(2R)-2-amino-3-sulfanylpropanoic acid;(2S)-2,6-diaminohexanoic acid?

The canonical SMILES for (2R)-2-amino-3-[4-[(2S)-2-amino-3-[4-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoyl]oxyphenyl]propanoic acid;(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-methylbutanoic acid;[(2S)-2-aminopropanoyl] (2R)-2-amino-3-sulfanylpropanoate;(2R)-2-amino-3-sulfanylpropanoic acid;(2S)-2,6-diaminohexanoic acid is CC(C)[C@H](N)C(=O)O.C[C@@H](O)[C@H](N)C(=O)O.C[C@H](N)C(=O)OC(=O)[C@@H](N)CS.NCCCC[C@H](N)C(=O)O.N[C@@H](CS)C(=O)O.N[C@H](Cc1ccc(OC(=O)[C@@H](N)Cc2ccc(OC(=O)[C@H](N)Cc3c[nH]c4ccccc34)cc2)cc1)C(=O)O.

What is the InChIKey of (2R)-2-amino-3-[4-[(2S)-2-amino-3-[4-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoyl]oxyphenyl]propanoic acid;(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-methylbutanoic acid;[(2S)-2-aminopropanoyl] (2R)-2-amino-3-sulfanylpropanoate;(2R)-2-amino-3-sulfanylpropanoic acid;(2S)-2,6-diaminohexanoic acid?

The InChIKey is XLDWNSWWEAPDOO-HYYUAWNRSA-N. The full InChI is InChI=1S/C29H30N4O6.C6H12N2O3S.C6H14N2O2.C5H11NO2.C4H9NO3.C3H7NO2S/c30-23(27(34)35)13-17-5-9-20(10-6-17)38-28(36)24(31)14-18-7-11-21(12-8-18)39-29(37)25(32)15-19-16-33-26-4-2-1-3-22(19)26;1-3(7)5(9)11-6(10)4(8)2-12;7-4-2-1-3-5(8)6(9)10;1-3(2)4(6)5(7)8;1-2(6)3(5)4(7)8;4-2(1-7)3(5)6/h1-12,16,23-25,33H,13-15,30-32H2,(H,34,35);3-4,12H,2,7-8H2,1H3;5H,1-4,7-8H2,(H,9,10);3-4H,6H2,1-2H3,(H,7,8);2-3,6H,5H2,1H3,(H,7,8);2,7H,1,4H2,(H,5,6)/t23-,24+,25-;3-,4-;5-;4-;2-,3+;2-/m100010/s1.

What are the key properties of (2R)-2-amino-3-[4-[(2S)-2-amino-3-[4-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoyl]oxyphenyl]propanoic acid;(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-methylbutanoic acid;[(2S)-2-aminopropanoyl] (2R)-2-amino-3-sulfanylpropanoate;(2R)-2-amino-3-sulfanylpropanoic acid;(2S)-2,6-diaminohexanoic acid?

(2R)-2-amino-3-[4-[(2S)-2-amino-3-[4-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoyl]oxyphenyl]propanoic acid;(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-methylbutanoic acid;[(2S)-2-aminopropanoyl] (2R)-2-amino-3-sulfanylpropanoate;(2R)-2-amino-3-sulfanylpropanoic acid;(2S)-2,6-diaminohexanoic acid has a molecular weight of 1226.44 g/mol, XLogP of -1.58, 25 rotatable bonds, 19 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-3-[4-[(2S)-2-amino-3-[4-[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]oxyphenyl]propanoyl]oxyphenyl]propanoic acid;(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-methylbutanoic acid;[(2S)-2-aminopropanoyl] (2R)-2-amino-3-sulfanylpropanoate;(2R)-2-amino-3-sulfanylpropanoic acid;(2S)-2,6-diaminohexanoic acid is sourced from PubChem (CID 173311173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).