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

C12H23N7O5 — CID 175721919

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

(2S)-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 175721919) has the molecular formula C12H23N7O5 and a molecular weight of 345.36 g/mol. Its IUPAC name is (2S)-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 175721919
• Molecular Formula: C12H23N7O5
• Molecular Weight: 345.36 g/mol
• Exact Mass: 345.18
• IUPAC Name: (2S)-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C12H23N7O5/c13-4-8(20)17-5-9(21)18-6-10(22)19-7(11(23)24)2-1-3-16-12(14)15/h7H,1-6,13H2,(H,17,20)(H,18,21)(H,19,22)(H,23,24)(H4,14,15,16)/t7-/m0/s1
• InChIKey: ZAYJHJZVFWZRJF-ZETCQYMHSA-N
• XLogP: -4.20
• TPSA: 215.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	345.36
LogP ≤ 5	-4.20
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 (2S)-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of (2S)-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 175721919) is (2S)-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

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

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

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

The InChIKey is ZAYJHJZVFWZRJF-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H23N7O5/c13-4-8(20)17-5-9(21)18-6-10(22)19-7(11(23)24)2-1-3-16-12(14)15/h7H,1-6,13H2,(H,17,20)(H,18,21)(H,19,22)(H,23,24)(H4,14,15,16)/t7-/m0/s1.

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

(2S)-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 345.36 g/mol, XLogP of -4.20, 11 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 175721919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).