2-[[2-[[4-amino-2-[[2-[[5-amino-2-[[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid

C43H61N11O17S2 — CID 23328706

About 2-[[2-[[4-amino-2-[[2-[[5-amino-2-[[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid

2-[[2-[[4-amino-2-[[2-[[5-amino-2-[[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 23328706) has the molecular formula C43H61N11O17S2 and a molecular weight of 1068.15 g/mol. Its IUPAC name is 2-[[2-[[4-amino-2-[[2-[[5-amino-2-[[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[4-amino-2-[[2-[[5-amino-2-[[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid
• PubChem CID: 23328706
• Molecular Formula: C43H61N11O17S2
• Molecular Weight: 1068.15 g/mol
• Exact Mass: 1067.37
• IUPAC Name: 2-[[2-[[4-amino-2-[[2-[[5-amino-2-[[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid
• SMILES: CC(O)C(NC(=O)C(CS)NC(=O)C(CC(N)=O)NC(=O)C(CO)NC(=O)C(CCC(N)=O)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(N)CS)C(=O)O
• InChI: InChI=1S/C43H61N11O17S2/c1-19(57)34(43(70)71)54-42(69)31(18-73)53-39(66)28(14-33(46)61)50-41(68)30(16-56)52-36(63)25(10-11-32(45)60)47-37(64)26(12-20-2-6-22(58)7-3-20)48-38(65)27(13-21-4-8-23(59)9-5-21)49-40(67)29(15-55)51-35(62)24(44)17-72/h2-9,19,24-31,34,55-59,72-73H,10-18,44H2,1H3,(H2,45,60)(H2,46,61)(H,47,64)(H,48,65)(H,49,67)(H,50,68)(H,51,62)(H,52,63)(H,53,66)(H,54,69)(H,70,71)
• InChIKey: JPLNIFDQOYLGQG-UHFFFAOYSA-N
• XLogP: -7.46
• TPSA: 483.45 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 19
• Rotatable Bonds: 31
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1068.15
LogP ≤ 5	-7.46
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-amino-2-[[2-[[5-amino-2-[[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid?

The IUPAC name of 2-[[2-[[4-amino-2-[[2-[[5-amino-2-[[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid (CID 23328706) is 2-[[2-[[4-amino-2-[[2-[[5-amino-2-[[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid.

What is the SMILES notation for 2-[[2-[[4-amino-2-[[2-[[5-amino-2-[[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid?

The canonical SMILES for 2-[[2-[[4-amino-2-[[2-[[5-amino-2-[[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid is CC(O)C(NC(=O)C(CS)NC(=O)C(CC(N)=O)NC(=O)C(CO)NC(=O)C(CCC(N)=O)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(N)CS)C(=O)O.

What is the InChIKey of 2-[[2-[[4-amino-2-[[2-[[5-amino-2-[[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid?

The InChIKey is JPLNIFDQOYLGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H61N11O17S2/c1-19(57)34(43(70)71)54-42(69)31(18-73)53-39(66)28(14-33(46)61)50-41(68)30(16-56)52-36(63)25(10-11-32(45)60)47-37(64)26(12-20-2-6-22(58)7-3-20)48-38(65)27(13-21-4-8-23(59)9-5-21)49-40(67)29(15-55)51-35(62)24(44)17-72/h2-9,19,24-31,34,55-59,72-73H,10-18,44H2,1H3,(H2,45,60)(H2,46,61)(H,47,64)(H,48,65)(H,49,67)(H,50,68)(H,51,62)(H,52,63)(H,53,66)(H,54,69)(H,70,71).

What are the key properties of 2-[[2-[[4-amino-2-[[2-[[5-amino-2-[[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid?

2-[[2-[[4-amino-2-[[2-[[5-amino-2-[[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 1068.15 g/mol, XLogP of -7.46, 31 rotatable bonds, 19 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[4-amino-2-[[2-[[5-amino-2-[[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 23328706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).