2-[[2-[[2-[[6-amino-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C40H69N11O10 — CID 71464385

About 2-[[2-[[2-[[6-amino-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

2-[[2-[[2-[[6-amino-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 71464385) has the molecular formula C40H69N11O10 and a molecular weight of 864.06 g/mol. Its IUPAC name is 2-[[2-[[2-[[6-amino-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[6-amino-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 71464385
• Molecular Formula: C40H69N11O10
• Molecular Weight: 864.06 g/mol
• Exact Mass: 863.52
• IUPAC Name: 2-[[2-[[2-[[6-amino-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: CCC(C)C(NC(=O)C(CCCCN)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(N)Cc1ccccc1)C(C)O)C(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C40H69N11O10/c1-6-23(4)31(37(58)49-30(21-52)36(57)47-28(39(60)61)16-12-18-45-40(43)44)50-34(55)27(15-10-11-17-41)46-35(56)29(19-22(2)3)48-38(59)32(24(5)53)51-33(54)26(42)20-25-13-8-7-9-14-25/h7-9,13-14,22-24,26-32,52-53H,6,10-12,15-21,41-42H2,1-5H3,(H,46,56)(H,47,57)(H,48,59)(H,49,58)(H,50,55)(H,51,54)(H,60,61)(H4,43,44,45)
• InChIKey: WNCARUZEJWFNHN-UHFFFAOYSA-N
• XLogP: -2.80
• TPSA: 368.80 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 12
• Rotatable Bonds: 29
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	864.06
LogP ≤ 5	-2.80
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[6-amino-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of 2-[[2-[[2-[[6-amino-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 71464385) is 2-[[2-[[2-[[6-amino-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for 2-[[2-[[2-[[6-amino-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for 2-[[2-[[2-[[6-amino-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is CCC(C)C(NC(=O)C(CCCCN)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(N)Cc1ccccc1)C(C)O)C(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[[6-amino-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is WNCARUZEJWFNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H69N11O10/c1-6-23(4)31(37(58)49-30(21-52)36(57)47-28(39(60)61)16-12-18-45-40(43)44)50-34(55)27(15-10-11-17-41)46-35(56)29(19-22(2)3)48-38(59)32(24(5)53)51-33(54)26(42)20-25-13-8-7-9-14-25/h7-9,13-14,22-24,26-32,52-53H,6,10-12,15-21,41-42H2,1-5H3,(H,46,56)(H,47,57)(H,48,59)(H,49,58)(H,50,55)(H,51,54)(H,60,61)(H4,43,44,45).

What are the key properties of 2-[[2-[[2-[[6-amino-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

2-[[2-[[2-[[6-amino-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 864.06 g/mol, XLogP of -2.80, 29 rotatable bonds, 13 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[6-amino-2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 71464385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).