(3S)-3-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-carboxy-1-oxo-1-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid

C26H44N6O10S — CID 162393557

About (3S)-3-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-carboxy-1-oxo-1-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-carboxy-1-oxo-1-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 162393557) has the molecular formula C26H44N6O10S and a molecular weight of 632.74 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-carboxy-1-oxo-1-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-carboxy-1-oxo-1-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 162393557
• Molecular Formula: C26H44N6O10S
• Molecular Weight: 632.74 g/mol
• Exact Mass: 632.28
• IUPAC Name: (3S)-3-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-carboxy-1-oxo-1-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)S)C(C)C)C(C)C
• InChI: InChI=1S/C26H44N6O10S/c1-12(2)20(28-14(5)33)24(40)30-16(10-18(34)35)23(39)29-15(8-6-7-9-27)22(38)32-21(13(3)4)25(41)31-17(26(42)43)11-19(36)37/h12-13,15-17,20-21H,6-11,27H2,1-5H3,(H,28,33)(H,29,39)(H,30,40)(H,31,41)(H,32,38)(H,34,35)(H,36,37)(H,42,43)/t15-,16-,17-,20-,21-/m0/s1
• InChIKey: PSAKQVUDMNKLRL-RNEDXHKXSA-N
• XLogP: -1.72
• TPSA: 263.19 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.74
LogP ≤ 5	-1.72
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-carboxy-1-oxo-1-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-carboxy-1-oxo-1-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid (CID 162393557) is (3S)-3-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-carboxy-1-oxo-1-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-carboxy-1-oxo-1-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-carboxy-1-oxo-1-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid is CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)S)C(C)C)C(C)C.

What is the InChIKey of (3S)-3-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-carboxy-1-oxo-1-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is PSAKQVUDMNKLRL-RNEDXHKXSA-N. The full InChI is InChI=1S/C26H44N6O10S/c1-12(2)20(28-14(5)33)24(40)30-16(10-18(34)35)23(39)29-15(8-6-7-9-27)22(38)32-21(13(3)4)25(41)31-17(26(42)43)11-19(36)37/h12-13,15-17,20-21H,6-11,27H2,1-5H3,(H,28,33)(H,29,39)(H,30,40)(H,31,41)(H,32,38)(H,34,35)(H,36,37)(H,42,43)/t15-,16-,17-,20-,21-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-carboxy-1-oxo-1-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid?

(3S)-3-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-carboxy-1-oxo-1-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 632.74 g/mol, XLogP of -1.72, 20 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-carboxy-1-oxo-1-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 162393557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).