(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylsulfanylbutanoic acid

C36H55N7O10S — CID 53302742

About (2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 53302742) has the molecular formula C36H55N7O10S and a molecular weight of 777.94 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 53302742
• Molecular Formula: C36H55N7O10S
• Molecular Weight: 777.94 g/mol
• Exact Mass: 777.37
• IUPAC Name: (2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1)C(=O)O
• InChI: InChI=1S/C36H55N7O10S/c1-21(2)17-25(39-33(49)27(19-44)41-30(46)23-11-7-14-37-23)31(47)40-26(18-22-9-5-4-6-10-22)35(51)43-15-8-12-29(43)34(50)42-28(20-45)32(48)38-24(36(52)53)13-16-54-3/h4-6,9-10,21,23-29,37,44-45H,7-8,11-20H2,1-3H3,(H,38,48)(H,39,49)(H,40,47)(H,41,46)(H,42,50)(H,52,53)/t23-,24-,25-,26-,27-,28-,29-/m0/s1
• InChIKey: IRUROCKGRGBKQQ-BMGWUDNWSA-N
• XLogP: -1.74
• TPSA: 255.60 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	777.94
LogP ≤ 5	-1.74
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of (2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylsulfanylbutanoic acid (CID 53302742) is (2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is IRUROCKGRGBKQQ-BMGWUDNWSA-N. The full InChI is InChI=1S/C36H55N7O10S/c1-21(2)17-25(39-33(49)27(19-44)41-30(46)23-11-7-14-37-23)31(47)40-26(18-22-9-5-4-6-10-22)35(51)43-15-8-12-29(43)34(50)42-28(20-45)32(48)38-24(36(52)53)13-16-54-3/h4-6,9-10,21,23-29,37,44-45H,7-8,11-20H2,1-3H3,(H,38,48)(H,39,49)(H,40,47)(H,41,46)(H,42,50)(H,52,53)/t23-,24-,25-,26-,27-,28-,29-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylsulfanylbutanoic acid?

(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 777.94 g/mol, XLogP of -1.74, 21 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 53302742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).