2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid

C29H41N7O5 — CID 18245955

About 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid

2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid (PubChem CID 18245955) has the molecular formula C29H41N7O5 and a molecular weight of 567.69 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 18245955
• Molecular Formula: C29H41N7O5
• Molecular Weight: 567.69 g/mol
• Exact Mass: 567.32
• IUPAC Name: 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
• SMILES: CC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(N)CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C29H41N7O5/c1-18(2)24(28(40)41)36-27(39)23(17-20-12-7-4-8-13-20)35-26(38)22(16-19-10-5-3-6-11-19)34-25(37)21(30)14-9-15-33-29(31)32/h3-8,10-13,18,21-24H,9,14-17,30H2,1-2H3,(H,34,37)(H,35,38)(H,36,39)(H,40,41)(H4,31,32,33)
• InChIKey: FBXLNGWJYAFQNN-UHFFFAOYSA-N
• XLogP: 0.05
• TPSA: 215.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.69
LogP ≤ 5	0.05
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

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-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid (CID 18245955) is 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid?

The canonical SMILES for 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid is CC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(N)CCCN=C(N)N)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid?

The InChIKey is FBXLNGWJYAFQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N7O5/c1-18(2)24(28(40)41)36-27(39)23(17-20-12-7-4-8-13-20)35-26(38)22(16-19-10-5-3-6-11-19)34-25(37)21(30)14-9-15-33-29(31)32/h3-8,10-13,18,21-24H,9,14-17,30H2,1-2H3,(H,34,37)(H,35,38)(H,36,39)(H,40,41)(H4,31,32,33).

What are the key properties of 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid?

2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid has a molecular weight of 567.69 g/mol, XLogP of 0.05, 16 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 18245955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).