(3S)-4-[[(2S)-6-amino-1-[[(2S,3R)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid

C23H38N8O9S — CID 87635880

About (3S)-4-[[(2S)-6-amino-1-[[(2S,3R)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid

(3S)-4-[[(2S)-6-amino-1-[[(2S,3R)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid (PubChem CID 87635880) has the molecular formula C23H38N8O9S and a molecular weight of 602.67 g/mol. Its IUPAC name is (3S)-4-[[(2S)-6-amino-1-[[(2S,3R)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(2S)-6-amino-1-[[(2S,3R)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 87635880
• Molecular Formula: C23H38N8O9S
• Molecular Weight: 602.67 g/mol
• Exact Mass: 602.25
• IUPAC Name: (3S)-4-[[(2S)-6-amino-1-[[(2S,3R)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid
• SMILES: C[C@@H](O)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C23H38N8O9S/c1-11(32)18(22(38)30-16(23(39)40)6-12-8-26-10-27-12)31-20(36)14(4-2-3-5-24)28-21(37)15(7-17(33)34)29-19(35)13(25)9-41/h8,10-11,13-16,18,32,41H,2-7,9,24-25H2,1H3,(H,26,27)(H,28,37)(H,29,35)(H,30,38)(H,31,36)(H,33,34)(H,39,40)/t11-,13+,14+,15+,16+,18+/m1/s1
• InChIKey: DHOQALQHKASBNE-SUCKBVKUSA-N
• XLogP: -3.78
• TPSA: 291.95 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	602.67
LogP ≤ 5	-3.78
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S)-6-amino-1-[[(2S,3R)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[[(2S)-6-amino-1-[[(2S,3R)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid (CID 87635880) is (3S)-4-[[(2S)-6-amino-1-[[(2S,3R)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[[(2S)-6-amino-1-[[(2S,3R)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[[(2S)-6-amino-1-[[(2S,3R)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid is C[C@@H](O)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O.

What is the InChIKey of (3S)-4-[[(2S)-6-amino-1-[[(2S,3R)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid?

The InChIKey is DHOQALQHKASBNE-SUCKBVKUSA-N. The full InChI is InChI=1S/C23H38N8O9S/c1-11(32)18(22(38)30-16(23(39)40)6-12-8-26-10-27-12)31-20(36)14(4-2-3-5-24)28-21(37)15(7-17(33)34)29-19(35)13(25)9-41/h8,10-11,13-16,18,32,41H,2-7,9,24-25H2,1H3,(H,26,27)(H,28,37)(H,29,35)(H,30,38)(H,31,36)(H,33,34)(H,39,40)/t11-,13+,14+,15+,16+,18+/m1/s1.

What are the key properties of (3S)-4-[[(2S)-6-amino-1-[[(2S,3R)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid?

(3S)-4-[[(2S)-6-amino-1-[[(2S,3R)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid has a molecular weight of 602.67 g/mol, XLogP of -3.78, 19 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(2S)-6-amino-1-[[(2S,3R)-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 87635880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).