5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid;5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-4,4-dimethyl-5-oxopentanoic acid

C58H86Cl2N8O16S2 — CID 507533

About 5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid;5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-4,4-dimethyl-5-oxopentanoic acid

5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid;5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-4,4-dimethyl-5-oxopentanoic acid (PubChem CID 507533) has the molecular formula C58H86Cl2N8O16S2 and a molecular weight of 1286.41 g/mol. Its IUPAC name is 5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid;5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-4,4-dimethyl-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid;5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-4,4-dimethyl-5-oxopentanoic acid
• PubChem CID: 507533
• Molecular Formula: C58H86Cl2N8O16S2
• Molecular Weight: 1286.41 g/mol
• Exact Mass: 1284.50
• IUPAC Name: 5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid;5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-4,4-dimethyl-5-oxopentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)CCC(=O)O)C(=O)N[C@@H](CS)C(=O)NCCc1ccccc1Cl.CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCC(C)(C)C(=O)O)C(=O)N[C@@H](CS)C(=O)NCCc1ccccc1Cl
• InChI: InChI=1S/2C29H43ClN4O8S/c1-17(2)15-21(27(40)34-22(16-43)25(38)31-14-12-18-7-5-6-8-19(18)30)33-26(39)20(9-10-24(36)37)32-23(35)11-13-29(3,4)28(41)42;1-17(2)15-21(27(41)33-22(16-43)25(39)31-14-12-18-7-5-6-8-19(18)30)32-26(40)20(9-10-23(35)36)34-28(42)29(3,4)13-11-24(37)38/h5-8,17,20-22,43H,9-16H2,1-4H3,(H,31,38)(H,32,35)(H,33,39)(H,34,40)(H,36,37)(H,41,42);5-8,17,20-22,43H,9-16H2,1-4H3,(H,31,39)(H,32,40)(H,33,41)(H,34,42)(H,35,36)(H,37,38)/t2*20-,21-,22-/m00/s1
• InChIKey: KHVSZLJPPSOEFJ-PWGSYTEZSA-N
• XLogP: 4.37
• TPSA: 382.00 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 14
• Rotatable Bonds: 38
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1286.41
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid;5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-4,4-dimethyl-5-oxopentanoic acid?

The IUPAC name of 5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid;5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-4,4-dimethyl-5-oxopentanoic acid (CID 507533) is 5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid;5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-4,4-dimethyl-5-oxopentanoic acid.

What is the SMILES notation for 5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid;5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-4,4-dimethyl-5-oxopentanoic acid?

The canonical SMILES for 5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid;5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-4,4-dimethyl-5-oxopentanoic acid is CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)CCC(=O)O)C(=O)N[C@@H](CS)C(=O)NCCc1ccccc1Cl.CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CCC(C)(C)C(=O)O)C(=O)N[C@@H](CS)C(=O)NCCc1ccccc1Cl.

What is the InChIKey of 5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid;5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-4,4-dimethyl-5-oxopentanoic acid?

The InChIKey is KHVSZLJPPSOEFJ-PWGSYTEZSA-N. The full InChI is InChI=1S/2C29H43ClN4O8S/c1-17(2)15-21(27(40)34-22(16-43)25(38)31-14-12-18-7-5-6-8-19(18)30)33-26(39)20(9-10-24(36)37)32-23(35)11-13-29(3,4)28(41)42;1-17(2)15-21(27(41)33-22(16-43)25(39)31-14-12-18-7-5-6-8-19(18)30)32-26(40)20(9-10-23(35)36)34-28(42)29(3,4)13-11-24(37)38/h5-8,17,20-22,43H,9-16H2,1-4H3,(H,31,38)(H,32,35)(H,33,39)(H,34,40)(H,36,37)(H,41,42);5-8,17,20-22,43H,9-16H2,1-4H3,(H,31,39)(H,32,40)(H,33,41)(H,34,42)(H,35,36)(H,37,38)/t2*20-,21-,22-/m00/s1.

What are the key properties of 5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid;5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-4,4-dimethyl-5-oxopentanoic acid?

5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid;5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-4,4-dimethyl-5-oxopentanoic acid has a molecular weight of 1286.41 g/mol, XLogP of 4.37, 38 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-2,2-dimethyl-5-oxopentanoic acid;5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-4,4-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 507533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).