2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid

C14H27N7O7 — CID 18485452

About 2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid

2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 18485452) has the molecular formula C14H27N7O7 and a molecular weight of 405.41 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 18485452
• Molecular Formula: C14H27N7O7
• Molecular Weight: 405.41 g/mol
• Exact Mass: 405.20
• IUPAC Name: 2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
• SMILES: NCC(=O)NC(CCCN=C(N)N)C(=O)NC(CO)C(=O)NC(CO)C(=O)O
• InChI: InChI=1S/C14H27N7O7/c15-4-10(24)19-7(2-1-3-18-14(16)17)11(25)20-8(5-22)12(26)21-9(6-23)13(27)28/h7-9,22-23H,1-6,15H2,(H,19,24)(H,20,25)(H,21,26)(H,27,28)(H4,16,17,18)
• InChIKey: TXQFXDXLJRUJOG-UHFFFAOYSA-N
• XLogP: -5.48
• TPSA: 255.48 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.41
LogP ≤ 5	-5.48
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

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-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid (CID 18485452) is 2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid.

What is the SMILES notation for 2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid?

The canonical SMILES for 2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid is NCC(=O)NC(CCCN=C(N)N)C(=O)NC(CO)C(=O)NC(CO)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid?

The InChIKey is TXQFXDXLJRUJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N7O7/c15-4-10(24)19-7(2-1-3-18-14(16)17)11(25)20-8(5-22)12(26)21-9(6-23)13(27)28/h7-9,22-23H,1-6,15H2,(H,19,24)(H,20,25)(H,21,26)(H,27,28)(H4,16,17,18).

What are the key properties of 2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid?

2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 405.41 g/mol, XLogP of -5.48, 13 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 18485452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).