(2S)-4-amino-2-[[(2R)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid

C43H60N10O12S3 — CID 11578919

About (2S)-4-amino-2-[[(2R)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid

(2S)-4-amino-2-[[(2R)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid (PubChem CID 11578919) has the molecular formula C43H60N10O12S3 and a molecular weight of 1005.21 g/mol. Its IUPAC name is (2S)-4-amino-2-[[(2R)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S)-4-amino-2-[[(2R)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 11578919
• Molecular Formula: C43H60N10O12S3
• Molecular Weight: 1005.21 g/mol
• Exact Mass: 1004.36
• IUPAC Name: (2S)-4-amino-2-[[(2R)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid
• SMILES: CSCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)O
• InChI: InChI=1S/C43H60N10O12S3/c1-23(47-39(60)32(22-67)52-38(59)28(14-16-68-2)49-37(58)27(44)17-24-7-4-3-5-8-24)36(57)50-29(18-25-10-12-26(54)13-11-25)42(63)53-15-6-9-33(53)41(62)46-20-35(56)48-31(21-66)40(61)51-30(43(64)65)19-34(45)55/h3-5,7-8,10-13,23,27-33,54,66-67H,6,9,14-22,44H2,1-2H3,(H2,45,55)(H,46,62)(H,47,60)(H,48,56)(H,49,58)(H,50,57)(H,51,61)(H,52,59)(H,64,65)/t23-,27-,28-,29-,30-,31-,32-,33-/m0/s1
• InChIKey: OQFWFIPQQPYGDI-QRLCMVOSSA-N
• XLogP: -2.89
• TPSA: 350.65 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 15
• Rotatable Bonds: 27
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1005.21
LogP ≤ 5	-2.89
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-amino-2-[[(2R)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (2S)-4-amino-2-[[(2R)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid (CID 11578919) is (2S)-4-amino-2-[[(2R)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (2S)-4-amino-2-[[(2R)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (2S)-4-amino-2-[[(2R)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid is CSCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)O.

What is the InChIKey of (2S)-4-amino-2-[[(2R)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid?

The InChIKey is OQFWFIPQQPYGDI-QRLCMVOSSA-N. The full InChI is InChI=1S/C43H60N10O12S3/c1-23(47-39(60)32(22-67)52-38(59)28(14-16-68-2)49-37(58)27(44)17-24-7-4-3-5-8-24)36(57)50-29(18-25-10-12-26(54)13-11-25)42(63)53-15-6-9-33(53)41(62)46-20-35(56)48-31(21-66)40(61)51-30(43(64)65)19-34(45)55/h3-5,7-8,10-13,23,27-33,54,66-67H,6,9,14-22,44H2,1-2H3,(H2,45,55)(H,46,62)(H,47,60)(H,48,56)(H,49,58)(H,50,57)(H,51,61)(H,52,59)(H,64,65)/t23-,27-,28-,29-,30-,31-,32-,33-/m0/s1.

What are the key properties of (2S)-4-amino-2-[[(2R)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid?

(2S)-4-amino-2-[[(2R)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid has a molecular weight of 1005.21 g/mol, XLogP of -2.89, 27 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-amino-2-[[(2R)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 11578919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).