(2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid

C28H46N6O6S — CID 53241486

About (2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid (PubChem CID 53241486) has the molecular formula C28H46N6O6S and a molecular weight of 594.78 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 53241486
• Molecular Formula: C28H46N6O6S
• Molecular Weight: 594.78 g/mol
• Exact Mass: 594.32
• IUPAC Name: (2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
• SMILES: CSCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C28H46N6O6S/c1-18(2)15-22(27(38)34-23(28(39)40)16-19-9-5-4-6-10-19)32-24(35)17-31-26(37)21(11-7-8-13-29)33-25(36)20(30)12-14-41-3/h4-6,9-10,18,20-23H,7-8,11-17,29-30H2,1-3H3,(H,31,37)(H,32,35)(H,33,36)(H,34,38)(H,39,40)/t20-,21-,22-,23-/m0/s1
• InChIKey: FODUUSLCVPJZGX-MLCQCVOFSA-N
• XLogP: 0.14
• TPSA: 205.74 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.78
LogP ≤ 5	0.14
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid (CID 53241486) is (2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid is CSCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is FODUUSLCVPJZGX-MLCQCVOFSA-N. The full InChI is InChI=1S/C28H46N6O6S/c1-18(2)15-22(27(38)34-23(28(39)40)16-19-9-5-4-6-10-19)32-24(35)17-31-26(37)21(11-7-8-13-29)33-25(36)20(30)12-14-41-3/h4-6,9-10,18,20-23H,7-8,11-17,29-30H2,1-3H3,(H,31,37)(H,32,35)(H,33,36)(H,34,38)(H,39,40)/t20-,21-,22-,23-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 594.78 g/mol, XLogP of 0.14, 20 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 53241486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).