2-[[2-[[2-[[2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid

C43H65N9O9 — CID 18352310

About 2-[[2-[[2-[[2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid

2-[[2-[[2-[[2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid (PubChem CID 18352310) has the molecular formula C43H65N9O9 and a molecular weight of 852.05 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
• PubChem CID: 18352310
• Molecular Formula: C43H65N9O9
• Molecular Weight: 852.05 g/mol
• Exact Mass: 851.49
• IUPAC Name: 2-[[2-[[2-[[2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
• SMILES: CC(C)CC(NC(=O)C(CCCCN)NC(=O)C(N)CCC(N)=O)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(C)C(=O)O)C(C)C
• InChI: InChI=1S/C43H65N9O9/c1-25(2)22-32(49-38(55)31(18-12-13-21-44)48-37(54)30(45)19-20-35(46)53)41(58)52-36(26(3)4)42(59)51-34(24-29-16-10-7-11-17-29)40(57)50-33(23-28-14-8-6-9-15-28)39(56)47-27(5)43(60)61/h6-11,14-17,25-27,30-34,36H,12-13,18-24,44-45H2,1-5H3,(H2,46,53)(H,47,56)(H,48,54)(H,49,55)(H,50,57)(H,51,59)(H,52,58)(H,60,61)
• InChIKey: BFMXRRGEBRVAKF-UHFFFAOYSA-N
• XLogP: -0.09
• TPSA: 307.03 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 10
• Rotatable Bonds: 27
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.05
LogP ≤ 5	-0.09
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	10

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-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid?

The IUPAC name of 2-[[2-[[2-[[2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid (CID 18352310) is 2-[[2-[[2-[[2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid.

What is the SMILES notation for 2-[[2-[[2-[[2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid?

The canonical SMILES for 2-[[2-[[2-[[2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid is CC(C)CC(NC(=O)C(CCCCN)NC(=O)C(N)CCC(N)=O)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(C)C(=O)O)C(C)C.

What is the InChIKey of 2-[[2-[[2-[[2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid?

The InChIKey is BFMXRRGEBRVAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H65N9O9/c1-25(2)22-32(49-38(55)31(18-12-13-21-44)48-37(54)30(45)19-20-35(46)53)41(58)52-36(26(3)4)42(59)51-34(24-29-16-10-7-11-17-29)40(57)50-33(23-28-14-8-6-9-15-28)39(56)47-27(5)43(60)61/h6-11,14-17,25-27,30-34,36H,12-13,18-24,44-45H2,1-5H3,(H2,46,53)(H,47,56)(H,48,54)(H,49,55)(H,50,57)(H,51,59)(H,52,58)(H,60,61).

What are the key properties of 2-[[2-[[2-[[2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid?

2-[[2-[[2-[[2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid has a molecular weight of 852.05 g/mol, XLogP of -0.09, 27 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 18352310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).