2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C14H29N9O4 — CID 18220907

About 2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 18220907) has the molecular formula C14H29N9O4 and a molecular weight of 387.45 g/mol. Its IUPAC name is 2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 18220907
• Molecular Formula: C14H29N9O4
• Molecular Weight: 387.45 g/mol
• Exact Mass: 387.23
• IUPAC Name: 2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: NCC(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C14H29N9O4/c15-7-10(24)22-8(3-1-5-20-13(16)17)11(25)23-9(12(26)27)4-2-6-21-14(18)19/h8-9H,1-7,15H2,(H,22,24)(H,23,25)(H,26,27)(H4,16,17,20)(H4,18,19,21)
• InChIKey: UPOJUWHGMDJUQZ-UHFFFAOYSA-N
• XLogP: -3.89
• TPSA: 250.32 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	387.45
LogP ≤ 5	-3.89
H-Bond Donors ≤ 5	8
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-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of 2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 18220907) is 2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

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

The canonical SMILES for 2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is NCC(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)O.

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

The InChIKey is UPOJUWHGMDJUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N9O4/c15-7-10(24)22-8(3-1-5-20-13(16)17)11(25)23-9(12(26)27)4-2-6-21-14(18)19/h8-9H,1-7,15H2,(H,22,24)(H,23,25)(H,26,27)(H4,16,17,20)(H4,18,19,21).

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

2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 387.45 g/mol, XLogP of -3.89, 13 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 18220907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).