2-[[6-amino-2-[[2-[[2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid

C42H69N9O11 — CID 18751446

About 2-[[6-amino-2-[[2-[[2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid

2-[[6-amino-2-[[2-[[2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid (PubChem CID 18751446) has the molecular formula C42H69N9O11 and a molecular weight of 876.07 g/mol. Its IUPAC name is 2-[[6-amino-2-[[2-[[2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[2-[[2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 18751446
• Molecular Formula: C42H69N9O11
• Molecular Weight: 876.07 g/mol
• Exact Mass: 875.51
• IUPAC Name: 2-[[6-amino-2-[[2-[[2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid
• SMILES: CCC(C)C(N)C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)O)C(C)CC
• InChI: InChI=1S/C42H69N9O11/c1-7-24(5)34(45)40(59)51-35(25(6)8-2)41(60)49-30(22-32(44)52)39(58)48-29(21-26-14-10-9-11-15-26)38(57)47-28(17-18-33(53)54)37(56)46-27(16-12-13-19-43)36(55)50-31(42(61)62)20-23(3)4/h9-11,14-15,23-25,27-31,34-35H,7-8,12-13,16-22,43,45H2,1-6H3,(H2,44,52)(H,46,56)(H,47,57)(H,48,58)(H,49,60)(H,50,55)(H,51,59)(H,53,54)(H,61,62)
• InChIKey: YGOMDDHQSOFBMH-UHFFFAOYSA-N
• XLogP: -0.44
• TPSA: 344.33 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 30
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	876.07
LogP ≤ 5	-0.44
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

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-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of 2-[[6-amino-2-[[2-[[2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid (CID 18751446) is 2-[[6-amino-2-[[2-[[2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for 2-[[6-amino-2-[[2-[[2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for 2-[[6-amino-2-[[2-[[2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid is CCC(C)C(N)C(=O)NC(C(=O)NC(CC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)O)C(C)CC.

What is the InChIKey of 2-[[6-amino-2-[[2-[[2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid?

The InChIKey is YGOMDDHQSOFBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H69N9O11/c1-7-24(5)34(45)40(59)51-35(25(6)8-2)41(60)49-30(22-32(44)52)39(58)48-29(21-26-14-10-9-11-15-26)38(57)47-28(17-18-33(53)54)37(56)46-27(16-12-13-19-43)36(55)50-31(42(61)62)20-23(3)4/h9-11,14-15,23-25,27-31,34-35H,7-8,12-13,16-22,43,45H2,1-6H3,(H2,44,52)(H,46,56)(H,47,57)(H,48,58)(H,49,60)(H,50,55)(H,51,59)(H,53,54)(H,61,62).

What are the key properties of 2-[[6-amino-2-[[2-[[2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid?

2-[[6-amino-2-[[2-[[2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid has a molecular weight of 876.07 g/mol, XLogP of -0.44, 30 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[[2-[[2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 18751446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).