2-[[6-amino-2-[[6-amino-2-[[2-[[2-[[6-amino-2-[[2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid

C55H99N15O12S2 — CID 22311577

About 2-[[6-amino-2-[[6-amino-2-[[2-[[2-[[6-amino-2-[[2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid

2-[[6-amino-2-[[6-amino-2-[[2-[[2-[[6-amino-2-[[2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 22311577) has the molecular formula C55H99N15O12S2 and a molecular weight of 1226.62 g/mol. Its IUPAC name is 2-[[6-amino-2-[[6-amino-2-[[2-[[2-[[6-amino-2-[[2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[6-amino-2-[[2-[[2-[[6-amino-2-[[2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 22311577
• Molecular Formula: C55H99N15O12S2
• Molecular Weight: 1226.62 g/mol
• Exact Mass: 1225.70
• IUPAC Name: 2-[[6-amino-2-[[6-amino-2-[[2-[[2-[[6-amino-2-[[2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(CCCCN)NC(=O)C(CS)NC(=O)C(CCCCN)NC(=O)C(NC(=O)C(N)CCCCN)C(C)O)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C55H99N15O12S2/c1-33(2)29-41(51(77)63-37(20-8-13-25-57)47(73)62-39(22-10-15-27-59)50(76)69-44(32-84)55(81)82)66-52(78)42(30-35-17-5-4-6-18-35)67-48(74)38(21-9-14-26-58)64-53(79)43(31-83)68-49(75)40(23-11-16-28-60)65-54(80)45(34(3)71)70-46(72)36(61)19-7-12-24-56/h4-6,17-18,33-34,36-45,71,83-84H,7-16,19-32,56-61H2,1-3H3,(H,62,73)(H,63,77)(H,64,79)(H,65,80)(H,66,78)(H,67,74)(H,68,75)(H,69,76)(H,70,72)(H,81,82)
• InChIKey: OJPWSUQCDRPIRK-UHFFFAOYSA-N
• XLogP: -3.06
• TPSA: 475.55 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 19
• Rotatable Bonds: 46
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1226.62
LogP ≤ 5	-3.06
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	19

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 2-[[6-amino-2-[[6-amino-2-[[2-[[2-[[6-amino-2-[[2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of 2-[[6-amino-2-[[6-amino-2-[[2-[[2-[[6-amino-2-[[2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid (CID 22311577) is 2-[[6-amino-2-[[6-amino-2-[[2-[[2-[[6-amino-2-[[2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for 2-[[6-amino-2-[[6-amino-2-[[2-[[2-[[6-amino-2-[[2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for 2-[[6-amino-2-[[6-amino-2-[[2-[[2-[[6-amino-2-[[2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid is CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(CCCCN)NC(=O)C(CS)NC(=O)C(CCCCN)NC(=O)C(NC(=O)C(N)CCCCN)C(C)O)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CS)C(=O)O.

What is the InChIKey of 2-[[6-amino-2-[[6-amino-2-[[2-[[2-[[6-amino-2-[[2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is OJPWSUQCDRPIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H99N15O12S2/c1-33(2)29-41(51(77)63-37(20-8-13-25-57)47(73)62-39(22-10-15-27-59)50(76)69-44(32-84)55(81)82)66-52(78)42(30-35-17-5-4-6-18-35)67-48(74)38(21-9-14-26-58)64-53(79)43(31-83)68-49(75)40(23-11-16-28-60)65-54(80)45(34(3)71)70-46(72)36(61)19-7-12-24-56/h4-6,17-18,33-34,36-45,71,83-84H,7-16,19-32,56-61H2,1-3H3,(H,62,73)(H,63,77)(H,64,79)(H,65,80)(H,66,78)(H,67,74)(H,68,75)(H,69,76)(H,70,72)(H,81,82).

What are the key properties of 2-[[6-amino-2-[[6-amino-2-[[2-[[2-[[6-amino-2-[[2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid?

2-[[6-amino-2-[[6-amino-2-[[2-[[2-[[6-amino-2-[[2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 1226.62 g/mol, XLogP of -3.06, 46 rotatable bonds, 19 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[[6-amino-2-[[2-[[2-[[6-amino-2-[[2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 22311577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).