(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid

C38H60N10O10S — CID 46195164

About (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid (PubChem CID 46195164) has the molecular formula C38H60N10O10S and a molecular weight of 849.02 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid
• PubChem CID: 46195164
• Molecular Formula: C38H60N10O10S
• Molecular Weight: 849.02 g/mol
• Exact Mass: 848.42
• IUPAC Name: (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid
• SMILES: CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)O
• InChI: InChI=1S/C38H60N10O10S/c1-20(2)13-27(35(54)47-29(19-59)36(55)46-26(38(57)58)11-7-8-12-39)44-30(50)16-42-34(53)28(18-49)45-31(51)17-43-37(56)32(21(3)4)48-33(52)24(40)14-22-15-41-25-10-6-5-9-23(22)25/h5-6,9-10,15,20-21,24,26-29,32,41,49,59H,7-8,11-14,16-19,39-40H2,1-4H3,(H,42,53)(H,43,56)(H,44,50)(H,45,51)(H,46,55)(H,47,54)(H,48,52)(H,57,58)/t24-,26-,27-,28-,29-,32-/m0/s1
• InChIKey: JKPIVPLCENMFKD-JZLRBLPRSA-N
• XLogP: -2.47
• TPSA: 329.06 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	849.02
LogP ≤ 5	-2.47
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	12

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)-6-amino-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid (CID 46195164) is (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid.

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

The canonical SMILES for (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid is CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)O.

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

The InChIKey is JKPIVPLCENMFKD-JZLRBLPRSA-N. The full InChI is InChI=1S/C38H60N10O10S/c1-20(2)13-27(35(54)47-29(19-59)36(55)46-26(38(57)58)11-7-8-12-39)44-30(50)16-42-34(53)28(18-49)45-31(51)17-43-37(56)32(21(3)4)48-33(52)24(40)14-22-15-41-25-10-6-5-9-23(22)25/h5-6,9-10,15,20-21,24,26-29,32,41,49,59H,7-8,11-14,16-19,39-40H2,1-4H3,(H,42,53)(H,43,56)(H,44,50)(H,45,51)(H,46,55)(H,47,54)(H,48,52)(H,57,58)/t24-,26-,27-,28-,29-,32-/m0/s1.

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

(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid has a molecular weight of 849.02 g/mol, XLogP of -2.47, 26 rotatable bonds, 13 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoic acid is sourced from PubChem (CID 46195164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).