6-amino-2-[[2-[[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid

C30H55N7O10S — CID 21219825

About 6-amino-2-[[2-[[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid

6-amino-2-[[2-[[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid (PubChem CID 21219825) has the molecular formula C30H55N7O10S and a molecular weight of 705.88 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
• PubChem CID: 21219825
• Molecular Formula: C30H55N7O10S
• Molecular Weight: 705.88 g/mol
• Exact Mass: 705.37
• IUPAC Name: 6-amino-2-[[2-[[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
• SMILES: CCC(C)C(NC(=O)C(N)CS)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)O)C(C)O
• InChI: InChI=1S/C30H55N7O10S/c1-6-16(4)23(36-25(41)18(32)14-48)28(44)37-24(17(5)38)29(45)35-21(13-15(2)3)27(43)33-19(10-11-22(39)40)26(42)34-20(30(46)47)9-7-8-12-31/h15-21,23-24,38,48H,6-14,31-32H2,1-5H3,(H,33,43)(H,34,42)(H,35,45)(H,36,41)(H,37,44)(H,39,40)(H,46,47)
• InChIKey: GETNXOPZNIDXML-UHFFFAOYSA-N
• XLogP: -1.78
• TPSA: 292.37 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	705.88
LogP ≤ 5	-1.78
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

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 6-amino-2-[[2-[[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid (CID 21219825) is 6-amino-2-[[2-[[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[2-[[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[2-[[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid is CCC(C)C(NC(=O)C(N)CS)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)O)C(C)O.

What is the InChIKey of 6-amino-2-[[2-[[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid?

The InChIKey is GETNXOPZNIDXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H55N7O10S/c1-6-16(4)23(36-25(41)18(32)14-48)28(44)37-24(17(5)38)29(45)35-21(13-15(2)3)27(43)33-19(10-11-22(39)40)26(42)34-20(30(46)47)9-7-8-12-31/h15-21,23-24,38,48H,6-14,31-32H2,1-5H3,(H,33,43)(H,34,42)(H,35,45)(H,36,41)(H,37,44)(H,39,40)(H,46,47).

What are the key properties of 6-amino-2-[[2-[[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid?

6-amino-2-[[2-[[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid has a molecular weight of 705.88 g/mol, XLogP of -1.78, 24 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid is sourced from PubChem (CID 21219825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).