2-[[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid

C55H80N12O13 — CID 22999588

About 2-[[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid

2-[[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid (PubChem CID 22999588) has the molecular formula C55H80N12O13 and a molecular weight of 1117.32 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 22999588
• Molecular Formula: C55H80N12O13
• Molecular Weight: 1117.32 g/mol
• Exact Mass: 1116.60
• IUPAC Name: 2-[[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
• SMILES: CC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(CO)NC(=O)CNC(=O)C(CCCCN)NC(=O)C(NC(=O)C(N)CCCCN)C(C)O)C(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C55H80N12O13/c1-33(2)46(53(77)65-42(55(79)80)29-37-21-11-6-12-22-37)66-52(76)41(28-36-19-9-5-10-20-36)64-51(75)40(27-35-17-7-4-8-18-35)61-44(70)30-60-50(74)43(32-68)62-45(71)31-59-49(73)39(24-14-16-26-57)63-54(78)47(34(3)69)67-48(72)38(58)23-13-15-25-56/h4-12,17-22,33-34,38-43,46-47,68-69H,13-16,23-32,56-58H2,1-3H3,(H,59,73)(H,60,74)(H,61,70)(H,62,71)(H,63,78)(H,64,75)(H,65,77)(H,66,76)(H,67,72)(H,79,80)
• InChIKey: LBWHYNPDTSNGQD-UHFFFAOYSA-N
• XLogP: -2.96
• TPSA: 417.72 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 15
• Rotatable Bonds: 36
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1117.32
LogP ≤ 5	-2.96
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid (CID 22999588) is 2-[[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for 2-[[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for 2-[[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid is CC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(CO)NC(=O)CNC(=O)C(CCCCN)NC(=O)C(NC(=O)C(N)CCCCN)C(C)O)C(=O)NC(Cc1ccccc1)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is LBWHYNPDTSNGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H80N12O13/c1-33(2)46(53(77)65-42(55(79)80)29-37-21-11-6-12-22-37)66-52(76)41(28-36-19-9-5-10-20-36)64-51(75)40(27-35-17-7-4-8-18-35)61-44(70)30-60-50(74)43(32-68)62-45(71)31-59-49(73)39(24-14-16-26-57)63-54(78)47(34(3)69)67-48(72)38(58)23-13-15-25-56/h4-12,17-22,33-34,38-43,46-47,68-69H,13-16,23-32,56-58H2,1-3H3,(H,59,73)(H,60,74)(H,61,70)(H,62,71)(H,63,78)(H,64,75)(H,65,77)(H,66,76)(H,67,72)(H,79,80).

What are the key properties of 2-[[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid?

2-[[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 1117.32 g/mol, XLogP of -2.96, 36 rotatable bonds, 15 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)-3-hydroxybutanoyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 22999588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).