(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid

C44H68N8O8S — CID 25068650

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid (PubChem CID 25068650) has the molecular formula C44H68N8O8S and a molecular weight of 869.14 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 25068650
• Molecular Formula: C44H68N8O8S
• Molecular Weight: 869.14 g/mol
• Exact Mass: 868.49
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
• SMILES: CC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C44H68N8O8S/c1-7-28(6)36(46)43(58)50-34(24-30-18-12-9-13-19-30)39(54)47-31(20-14-15-21-45)38(53)51-35(25-61)42(57)49-33(23-29-16-10-8-11-17-29)40(55)48-32(22-26(2)3)41(56)52-37(27(4)5)44(59)60/h8-13,16-19,26-28,31-37,61H,7,14-15,20-25,45-46H2,1-6H3,(H,47,54)(H,48,55)(H,49,57)(H,50,58)(H,51,53)(H,52,56)(H,59,60)/t28-,31-,32-,33-,34-,35-,36-,37-/m0/s1
• InChIKey: CLKHOBLEQLGZBU-RPXHOIECSA-N
• XLogP: 1.60
• TPSA: 263.94 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 27
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.14
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

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 (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid (CID 25068650) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid is CC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)C(C)C.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid?

The InChIKey is CLKHOBLEQLGZBU-RPXHOIECSA-N. The full InChI is InChI=1S/C44H68N8O8S/c1-7-28(6)36(46)43(58)50-34(24-30-18-12-9-13-19-30)39(54)47-31(20-14-15-21-45)38(53)51-35(25-61)42(57)49-33(23-29-16-10-8-11-17-29)40(55)48-32(22-26(2)3)41(56)52-37(27(4)5)44(59)60/h8-13,16-19,26-28,31-37,61H,7,14-15,20-25,45-46H2,1-6H3,(H,47,54)(H,48,55)(H,49,57)(H,50,58)(H,51,53)(H,52,56)(H,59,60)/t28-,31-,32-,33-,34-,35-,36-,37-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid has a molecular weight of 869.14 g/mol, XLogP of 1.60, 27 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 25068650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).