(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid

C46H67N9O11S — CID 175856156

About (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid

(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 175856156) has the molecular formula C46H67N9O11S and a molecular weight of 954.16 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 175856156
• Molecular Formula: C46H67N9O11S
• Molecular Weight: 954.16 g/mol
• Exact Mass: 953.47
• IUPAC Name: (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CS)C(=O)O
• InChI: InChI=1S/C46H67N9O11S/c1-25(2)19-32(40(59)54-37(24-67)46(65)66)49-41(60)33(21-27-9-13-29(56)14-10-27)51-43(62)36(23-47)53-44(63)38-8-6-18-55(38)45(64)35(20-26(3)4)52-42(61)34(22-28-11-15-30(57)16-12-28)50-39(58)31-7-5-17-48-31/h9-16,25-26,31-38,48,56-57,67H,5-8,17-24,47H2,1-4H3,(H,49,60)(H,50,58)(H,51,62)(H,52,61)(H,53,63)(H,54,59)(H,65,66)/t31-,32-,33-,34-,35-,36-,37-,38-/m0/s1
• InChIKey: OVGQULATBLDESC-QSVFAHTRSA-N
• XLogP: -0.40
• TPSA: 310.72 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	954.16
LogP ≤ 5	-0.40
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid (CID 175856156) is (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CS)C(=O)O.

What is the InChIKey of (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is OVGQULATBLDESC-QSVFAHTRSA-N. The full InChI is InChI=1S/C46H67N9O11S/c1-25(2)19-32(40(59)54-37(24-67)46(65)66)49-41(60)33(21-27-9-13-29(56)14-10-27)51-43(62)36(23-47)53-44(63)38-8-6-18-55(38)45(64)35(20-26(3)4)52-42(61)34(22-28-11-15-30(57)16-12-28)50-39(58)31-7-5-17-48-31/h9-16,25-26,31-38,48,56-57,67H,5-8,17-24,47H2,1-4H3,(H,49,60)(H,50,58)(H,51,62)(H,52,61)(H,53,63)(H,54,59)(H,65,66)/t31-,32-,33-,34-,35-,36-,37-,38-/m0/s1.

What are the key properties of (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid?

(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 954.16 g/mol, XLogP of -0.40, 24 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 175856156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).