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

C24H40N10O5 — CID 18240779

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

2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 18240779) has the molecular formula C24H40N10O5 and a molecular weight of 548.65 g/mol. Its IUPAC name is 2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 18240779
• Molecular Formula: C24H40N10O5
• Molecular Weight: 548.65 g/mol
• Exact Mass: 548.32
• IUPAC Name: 2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: CC(NC(=O)C(N)CCCN=C(N)N)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C24H40N10O5/c1-14(32-20(36)16(25)9-5-11-30-23(26)27)19(35)34-18(13-15-7-3-2-4-8-15)21(37)33-17(22(38)39)10-6-12-31-24(28)29/h2-4,7-8,14,16-18H,5-6,9-13,25H2,1H3,(H,32,36)(H,33,37)(H,34,35)(H,38,39)(H4,26,27,30)(H4,28,29,31)
• InChIKey: DCMSSYKMWHMUBH-UHFFFAOYSA-N
• XLogP: -2.78
• TPSA: 279.42 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.65
LogP ≤ 5	-2.78
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	7

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]propanoylamino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of 2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 18240779) is 2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

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

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

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

The InChIKey is DCMSSYKMWHMUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N10O5/c1-14(32-20(36)16(25)9-5-11-30-23(26)27)19(35)34-18(13-15-7-3-2-4-8-15)21(37)33-17(22(38)39)10-6-12-31-24(28)29/h2-4,7-8,14,16-18H,5-6,9-13,25H2,1H3,(H,32,36)(H,33,37)(H,34,35)(H,38,39)(H4,26,27,30)(H4,28,29,31).

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

2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 548.65 g/mol, XLogP of -2.78, 17 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 18240779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).