3-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]acetyl]amino]-4-[[2-[[1-[[1-(carboxymethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid

C24H40N8O12S — CID 22001194

About 3-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]acetyl]amino]-4-[[2-[[1-[[1-(carboxymethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid

3-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]acetyl]amino]-4-[[2-[[1-[[1-(carboxymethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid (PubChem CID 22001194) has the molecular formula C24H40N8O12S and a molecular weight of 664.69 g/mol. Its IUPAC name is 3-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]acetyl]amino]-4-[[2-[[1-[[1-(carboxymethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]acetyl]amino]-4-[[2-[[1-[[1-(carboxymethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
• PubChem CID: 22001194
• Molecular Formula: C24H40N8O12S
• Molecular Weight: 664.69 g/mol
• Exact Mass: 664.25
• IUPAC Name: 3-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]acetyl]amino]-4-[[2-[[1-[[1-(carboxymethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
• SMILES: CC(C)C(NC(=O)C(NC(=O)CNC(=O)C(CC(=O)O)NC(=O)CNC(=O)CNC(=O)C(N)CS)C(C)O)C(=O)NCC(=O)O
• InChI: InChI=1S/C24H40N8O12S/c1-10(2)19(23(43)29-8-18(39)40)32-24(44)20(11(3)33)31-16(36)7-28-22(42)13(4-17(37)38)30-15(35)6-26-14(34)5-27-21(41)12(25)9-45/h10-13,19-20,33,45H,4-9,25H2,1-3H3,(H,26,34)(H,27,41)(H,28,42)(H,29,43)(H,30,35)(H,31,36)(H,32,44)(H,37,38)(H,39,40)
• InChIKey: IOUXMEDGNNSERF-UHFFFAOYSA-N
• XLogP: -6.24
• TPSA: 324.55 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	664.69
LogP ≤ 5	-6.24
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]acetyl]amino]-4-[[2-[[1-[[1-(carboxymethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]acetyl]amino]-4-[[2-[[1-[[1-(carboxymethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid (CID 22001194) is 3-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]acetyl]amino]-4-[[2-[[1-[[1-(carboxymethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]acetyl]amino]-4-[[2-[[1-[[1-(carboxymethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]acetyl]amino]-4-[[2-[[1-[[1-(carboxymethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid is CC(C)C(NC(=O)C(NC(=O)CNC(=O)C(CC(=O)O)NC(=O)CNC(=O)CNC(=O)C(N)CS)C(C)O)C(=O)NCC(=O)O.

What is the InChIKey of 3-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]acetyl]amino]-4-[[2-[[1-[[1-(carboxymethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?

The InChIKey is IOUXMEDGNNSERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N8O12S/c1-10(2)19(23(43)29-8-18(39)40)32-24(44)20(11(3)33)31-16(36)7-28-22(42)13(4-17(37)38)30-15(35)6-26-14(34)5-27-21(41)12(25)9-45/h10-13,19-20,33,45H,4-9,25H2,1-3H3,(H,26,34)(H,27,41)(H,28,42)(H,29,43)(H,30,35)(H,31,36)(H,32,44)(H,37,38)(H,39,40).

What are the key properties of 3-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]acetyl]amino]-4-[[2-[[1-[[1-(carboxymethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid?

3-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]acetyl]amino]-4-[[2-[[1-[[1-(carboxymethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid has a molecular weight of 664.69 g/mol, XLogP of -6.24, 20 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]acetyl]amino]acetyl]amino]-4-[[2-[[1-[[1-(carboxymethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 22001194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).