6-amino-2-[[2-[[3-carboxy-2-[[3-carboxy-2-[[3-carboxy-2-(4-carboxybutanoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-[2-(1-hydroxyethoxy)ethyldisulfanyl]propanoyl]amino]hexanoic acid

C30H48N6O17S2 — CID 123258343

About 6-amino-2-[[2-[[3-carboxy-2-[[3-carboxy-2-[[3-carboxy-2-(4-carboxybutanoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-[2-(1-hydroxyethoxy)ethyldisulfanyl]propanoyl]amino]hexanoic acid

6-amino-2-[[2-[[3-carboxy-2-[[3-carboxy-2-[[3-carboxy-2-(4-carboxybutanoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-[2-(1-hydroxyethoxy)ethyldisulfanyl]propanoyl]amino]hexanoic acid (PubChem CID 123258343) has the molecular formula C30H48N6O17S2 and a molecular weight of 828.87 g/mol. Its IUPAC name is 6-amino-2-[[2-[[3-carboxy-2-[[3-carboxy-2-[[3-carboxy-2-(4-carboxybutanoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-[2-(1-hydroxyethoxy)ethyldisulfanyl]propanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[3-carboxy-2-[[3-carboxy-2-[[3-carboxy-2-(4-carboxybutanoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-[2-(1-hydroxyethoxy)ethyldisulfanyl]propanoyl]amino]hexanoic acid
• PubChem CID: 123258343
• Molecular Formula: C30H48N6O17S2
• Molecular Weight: 828.87 g/mol
• Exact Mass: 828.25
• IUPAC Name: 6-amino-2-[[2-[[3-carboxy-2-[[3-carboxy-2-[[3-carboxy-2-(4-carboxybutanoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-[2-(1-hydroxyethoxy)ethyldisulfanyl]propanoyl]amino]hexanoic acid
• SMILES: CC(O)OCCSSCC(NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)CCCC(=O)O)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C30H48N6O17S2/c1-15(37)53-9-10-54-55-14-20(29(50)33-16(30(51)52)5-2-3-8-31)36-28(49)19(13-25(45)46)35-27(48)18(12-24(43)44)34-26(47)17(11-23(41)42)32-21(38)6-4-7-22(39)40/h15-20,37H,2-14,31H2,1H3,(H,32,38)(H,33,50)(H,34,47)(H,35,48)(H,36,49)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,51,52)
• InChIKey: SNLSLFWJJKNVHZ-UHFFFAOYSA-N
• XLogP: -2.96
• TPSA: 387.48 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 15
• Rotatable Bonds: 31
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	828.87
LogP ≤ 5	-2.96
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[2-[[3-carboxy-2-[[3-carboxy-2-[[3-carboxy-2-(4-carboxybutanoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-[2-(1-hydroxyethoxy)ethyldisulfanyl]propanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[3-carboxy-2-[[3-carboxy-2-[[3-carboxy-2-(4-carboxybutanoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-[2-(1-hydroxyethoxy)ethyldisulfanyl]propanoyl]amino]hexanoic acid (CID 123258343) is 6-amino-2-[[2-[[3-carboxy-2-[[3-carboxy-2-[[3-carboxy-2-(4-carboxybutanoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-[2-(1-hydroxyethoxy)ethyldisulfanyl]propanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[2-[[3-carboxy-2-[[3-carboxy-2-[[3-carboxy-2-(4-carboxybutanoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-[2-(1-hydroxyethoxy)ethyldisulfanyl]propanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[2-[[3-carboxy-2-[[3-carboxy-2-[[3-carboxy-2-(4-carboxybutanoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-[2-(1-hydroxyethoxy)ethyldisulfanyl]propanoyl]amino]hexanoic acid is CC(O)OCCSSCC(NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)CCCC(=O)O)C(=O)NC(CCCCN)C(=O)O.

What is the InChIKey of 6-amino-2-[[2-[[3-carboxy-2-[[3-carboxy-2-[[3-carboxy-2-(4-carboxybutanoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-[2-(1-hydroxyethoxy)ethyldisulfanyl]propanoyl]amino]hexanoic acid?

The InChIKey is SNLSLFWJJKNVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48N6O17S2/c1-15(37)53-9-10-54-55-14-20(29(50)33-16(30(51)52)5-2-3-8-31)36-28(49)19(13-25(45)46)35-27(48)18(12-24(43)44)34-26(47)17(11-23(41)42)32-21(38)6-4-7-22(39)40/h15-20,37H,2-14,31H2,1H3,(H,32,38)(H,33,50)(H,34,47)(H,35,48)(H,36,49)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,51,52).

What are the key properties of 6-amino-2-[[2-[[3-carboxy-2-[[3-carboxy-2-[[3-carboxy-2-(4-carboxybutanoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-[2-(1-hydroxyethoxy)ethyldisulfanyl]propanoyl]amino]hexanoic acid?

6-amino-2-[[2-[[3-carboxy-2-[[3-carboxy-2-[[3-carboxy-2-(4-carboxybutanoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-[2-(1-hydroxyethoxy)ethyldisulfanyl]propanoyl]amino]hexanoic acid has a molecular weight of 828.87 g/mol, XLogP of -2.96, 31 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[3-carboxy-2-[[3-carboxy-2-[[3-carboxy-2-(4-carboxybutanoylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-[2-(1-hydroxyethoxy)ethyldisulfanyl]propanoyl]amino]hexanoic acid is sourced from PubChem (CID 123258343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).