(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoic acid

C24H36N6O5S — CID 154573201

About (2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoic acid

(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoic acid (PubChem CID 154573201) has the molecular formula C24H36N6O5S and a molecular weight of 520.66 g/mol. Its IUPAC name is (2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoic acid
• PubChem CID: 154573201
• Molecular Formula: C24H36N6O5S
• Molecular Weight: 520.66 g/mol
• Exact Mass: 520.25
• IUPAC Name: (2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoic acid
• SMILES: CSCC[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O
• InChI: InChI=1S/C24H36N6O5S/c1-36-11-9-19(23(33)28-14-21(31)29-20(24(34)35)8-4-5-10-25)30-22(32)17(26)12-15-13-27-18-7-3-2-6-16(15)18/h2-3,6-7,13,17,19-20,27H,4-5,8-12,14,25-26H2,1H3,(H,28,33)(H,29,31)(H,30,32)(H,34,35)/t17-,19-,20-/m0/s1
• InChIKey: ARLAKNIFHLPINW-IHPCNDPISA-N
• XLogP: 0.09
• TPSA: 192.43 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.66
LogP ≤ 5	0.09
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoic acid (CID 154573201) is (2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoic acid is CSCC[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O.

What is the InChIKey of (2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoic acid?

The InChIKey is ARLAKNIFHLPINW-IHPCNDPISA-N. The full InChI is InChI=1S/C24H36N6O5S/c1-36-11-9-19(23(33)28-14-21(31)29-20(24(34)35)8-4-5-10-25)30-22(32)17(26)12-15-13-27-18-7-3-2-6-16(15)18/h2-3,6-7,13,17,19-20,27H,4-5,8-12,14,25-26H2,1H3,(H,28,33)(H,29,31)(H,30,32)(H,34,35)/t17-,19-,20-/m0/s1.

What are the key properties of (2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoic acid?

(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoic acid has a molecular weight of 520.66 g/mol, XLogP of 0.09, 16 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoic acid is sourced from PubChem (CID 154573201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).