(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid

C32H49N7O10 — CID 175796873

About (2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid (PubChem CID 175796873) has the molecular formula C32H49N7O10 and a molecular weight of 691.78 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
• PubChem CID: 175796873
• Molecular Formula: C32H49N7O10
• Molecular Weight: 691.78 g/mol
• Exact Mass: 691.35
• IUPAC Name: (2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
• SMILES: CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O
• InChI: InChI=1S/C32H49N7O10/c1-17(2)26(38-28(44)21(34)15-19-9-11-20(40)12-10-19)30(46)35-18(3)27(43)37-23(16-25(41)42)31(47)39-14-6-8-24(39)29(45)36-22(32(48)49)7-4-5-13-33/h9-12,17-18,21-24,26,40H,4-8,13-16,33-34H2,1-3H3,(H,35,46)(H,36,45)(H,37,43)(H,38,44)(H,41,42)(H,48,49)/t18-,21-,22-,23-,24-,26-/m0/s1
• InChIKey: TXGBCZGFXZNUSZ-ROWCBPRQSA-N
• XLogP: -1.44
• TPSA: 283.58 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.78
LogP ≤ 5	-1.44
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid (CID 175796873) is (2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid is CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?

The InChIKey is TXGBCZGFXZNUSZ-ROWCBPRQSA-N. The full InChI is InChI=1S/C32H49N7O10/c1-17(2)26(38-28(44)21(34)15-19-9-11-20(40)12-10-19)30(46)35-18(3)27(43)37-23(16-25(41)42)31(47)39-14-6-8-24(39)29(45)36-22(32(48)49)7-4-5-13-33/h9-12,17-18,21-24,26,40H,4-8,13-16,33-34H2,1-3H3,(H,35,46)(H,36,45)(H,37,43)(H,38,44)(H,41,42)(H,48,49)/t18-,21-,22-,23-,24-,26-/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?

(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid has a molecular weight of 691.78 g/mol, XLogP of -1.44, 19 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 175796873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).