2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C18H31N9O6 — CID 18748433

About 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 18748433) has the molecular formula C18H31N9O6 and a molecular weight of 469.50 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 18748433
• Molecular Formula: C18H31N9O6
• Molecular Weight: 469.50 g/mol
• Exact Mass: 469.24
• IUPAC Name: 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: CC(O)C(N)C(=O)NC(Cc1cnc[nH]1)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C18H31N9O6/c1-9(28)14(19)16(31)27-12(5-10-6-22-8-25-10)15(30)24-7-13(29)26-11(17(32)33)3-2-4-23-18(20)21/h6,8-9,11-12,14,28H,2-5,7,19H2,1H3,(H,22,25)(H,24,30)(H,26,29)(H,27,31)(H,32,33)(H4,20,21,23)
• InChIKey: LPJUUXJXQKCDQX-UHFFFAOYSA-N
• XLogP: -4.12
• TPSA: 263.93 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.50
LogP ≤ 5	-4.12
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-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 18748433) is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid is CC(O)C(N)C(=O)NC(Cc1cnc[nH]1)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is LPJUUXJXQKCDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N9O6/c1-9(28)14(19)16(31)27-12(5-10-6-22-8-25-10)15(30)24-7-13(29)26-11(17(32)33)3-2-4-23-18(20)21/h6,8-9,11-12,14,28H,2-5,7,19H2,1H3,(H,22,25)(H,24,30)(H,26,29)(H,27,31)(H,32,33)(H4,20,21,23).

What are the key properties of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 469.50 g/mol, XLogP of -4.12, 14 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 18748433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).