2-[[5-amino-2-[[1-[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid

C29H50N8O12S — CID 23498434

About 2-[[5-amino-2-[[1-[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid

2-[[5-amino-2-[[1-[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 23498434) has the molecular formula C29H50N8O12S and a molecular weight of 734.83 g/mol. Its IUPAC name is 2-[[5-amino-2-[[1-[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 2-[[5-amino-2-[[1-[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid
• PubChem CID: 23498434
• Molecular Formula: C29H50N8O12S
• Molecular Weight: 734.83 g/mol
• Exact Mass: 734.33
• IUPAC Name: 2-[[5-amino-2-[[1-[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid
• SMILES: CC(C)CC(NC(=O)C(CO)NC(=O)C(CS)NC(=O)C(N)CO)C(=O)N1CCCC1C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)O)C(C)O
• InChI: InChI=1S/C29H50N8O12S/c1-13(2)9-17(33-25(44)18(11-39)34-26(45)19(12-50)35-23(42)15(30)10-38)28(47)37-8-4-5-20(37)27(46)32-16(6-7-21(31)41)24(43)36-22(14(3)40)29(48)49/h13-20,22,38-40,50H,4-12,30H2,1-3H3,(H2,31,41)(H,32,46)(H,33,44)(H,34,45)(H,35,42)(H,36,43)(H,48,49)
• InChIKey: UPGRZGJMOBNXSP-UHFFFAOYSA-N
• XLogP: -5.58
• TPSA: 332.91 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	734.83
LogP ≤ 5	-5.58
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 2-[[5-amino-2-[[1-[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid?

The IUPAC name of 2-[[5-amino-2-[[1-[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid (CID 23498434) is 2-[[5-amino-2-[[1-[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid.

What is the SMILES notation for 2-[[5-amino-2-[[1-[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid?

The canonical SMILES for 2-[[5-amino-2-[[1-[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid is CC(C)CC(NC(=O)C(CO)NC(=O)C(CS)NC(=O)C(N)CO)C(=O)N1CCCC1C(=O)NC(CCC(N)=O)C(=O)NC(C(=O)O)C(C)O.

What is the InChIKey of 2-[[5-amino-2-[[1-[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid?

The InChIKey is UPGRZGJMOBNXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50N8O12S/c1-13(2)9-17(33-25(44)18(11-39)34-26(45)19(12-50)35-23(42)15(30)10-38)28(47)37-8-4-5-20(37)27(46)32-16(6-7-21(31)41)24(43)36-22(14(3)40)29(48)49/h13-20,22,38-40,50H,4-12,30H2,1-3H3,(H2,31,41)(H,32,46)(H,33,44)(H,34,45)(H,35,42)(H,36,43)(H,48,49).

What are the key properties of 2-[[5-amino-2-[[1-[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid?

2-[[5-amino-2-[[1-[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 734.83 g/mol, XLogP of -5.58, 21 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-amino-2-[[1-[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 23498434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).