2-[[6-amino-2-[[2-[[2-[[2-[[6-amino-2-[2-[[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]benzoyl]amino]propanoylamino]hexanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-4-methylpentanoic acid

C42H69N9O14S — CID 126745870

About 2-[[6-amino-2-[[2-[[2-[[2-[[6-amino-2-[2-[[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]benzoyl]amino]propanoylamino]hexanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-4-methylpentanoic acid

2-[[6-amino-2-[[2-[[2-[[2-[[6-amino-2-[2-[[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]benzoyl]amino]propanoylamino]hexanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-4-methylpentanoic acid (PubChem CID 126745870) has the molecular formula C42H69N9O14S and a molecular weight of 956.13 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[[2-[[2-[[6-amino-2-[2-[[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]benzoyl]amino]propanoylamino]hexanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-[[2-[[2-[[6-amino-2-[2-[[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]benzoyl]amino]propanoylamino]hexanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 126745870
• Molecular Formula: C42H69N9O14S
• Molecular Weight: 956.13 g/mol
• Exact Mass: 955.47
• IUPAC Name: 2-[[6-amino-2-[[2-[[2-[[2-[[6-amino-2-[2-[[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]benzoyl]amino]propanoylamino]hexanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)CC(NC(=O)C(CCCCN)NC(=O)CNC(=O)CNC(=O)CNC(=O)C(CCCCN)NC(=O)C(C)NC(=O)c1ccc(CCSC2OC(CO)C(O)C(O)C2O)cc1)C(=O)O
• InChI: InChI=1S/C42H69N9O14S/c1-23(2)18-29(41(63)64)51-40(62)28(9-5-7-16-44)49-33(55)21-46-31(53)19-45-32(54)20-47-39(61)27(8-4-6-15-43)50-37(59)24(3)48-38(60)26-12-10-25(11-13-26)14-17-66-42-36(58)35(57)34(56)30(22-52)65-42/h10-13,23-24,27-30,34-36,42,52,56-58H,4-9,14-22,43-44H2,1-3H3,(H,45,54)(H,46,53)(H,47,61)(H,48,60)(H,49,55)(H,50,59)(H,51,62)(H,63,64)
• InChIKey: IOQXBWVNNUQGMJ-UHFFFAOYSA-N
• XLogP: -3.93
• TPSA: 383.19 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 16
• Rotatable Bonds: 30
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	956.13
LogP ≤ 5	-3.93
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-2-[[2-[[2-[[2-[[6-amino-2-[2-[[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]benzoyl]amino]propanoylamino]hexanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of 2-[[6-amino-2-[[2-[[2-[[2-[[6-amino-2-[2-[[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]benzoyl]amino]propanoylamino]hexanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-4-methylpentanoic acid (CID 126745870) is 2-[[6-amino-2-[[2-[[2-[[2-[[6-amino-2-[2-[[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]benzoyl]amino]propanoylamino]hexanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for 2-[[6-amino-2-[[2-[[2-[[2-[[6-amino-2-[2-[[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]benzoyl]amino]propanoylamino]hexanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for 2-[[6-amino-2-[[2-[[2-[[2-[[6-amino-2-[2-[[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]benzoyl]amino]propanoylamino]hexanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)C(CCCCN)NC(=O)CNC(=O)CNC(=O)CNC(=O)C(CCCCN)NC(=O)C(C)NC(=O)c1ccc(CCSC2OC(CO)C(O)C(O)C2O)cc1)C(=O)O.

What is the InChIKey of 2-[[6-amino-2-[[2-[[2-[[2-[[6-amino-2-[2-[[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]benzoyl]amino]propanoylamino]hexanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-4-methylpentanoic acid?

The InChIKey is IOQXBWVNNUQGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H69N9O14S/c1-23(2)18-29(41(63)64)51-40(62)28(9-5-7-16-44)49-33(55)21-46-31(53)19-45-32(54)20-47-39(61)27(8-4-6-15-43)50-37(59)24(3)48-38(60)26-12-10-25(11-13-26)14-17-66-42-36(58)35(57)34(56)30(22-52)65-42/h10-13,23-24,27-30,34-36,42,52,56-58H,4-9,14-22,43-44H2,1-3H3,(H,45,54)(H,46,53)(H,47,61)(H,48,60)(H,49,55)(H,50,59)(H,51,62)(H,63,64).

What are the key properties of 2-[[6-amino-2-[[2-[[2-[[2-[[6-amino-2-[2-[[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]benzoyl]amino]propanoylamino]hexanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-4-methylpentanoic acid?

2-[[6-amino-2-[[2-[[2-[[2-[[6-amino-2-[2-[[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]benzoyl]amino]propanoylamino]hexanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-4-methylpentanoic acid has a molecular weight of 956.13 g/mol, XLogP of -3.93, 30 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[[2-[[2-[[2-[[6-amino-2-[2-[[4-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]benzoyl]amino]propanoylamino]hexanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 126745870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).