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

C19H33N9O5 — CID 18243473

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

2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid (PubChem CID 18243473) has the molecular formula C19H33N9O5 and a molecular weight of 467.53 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 18243473
• Molecular Formula: C19H33N9O5
• Molecular Weight: 467.53 g/mol
• Exact Mass: 467.26
• IUPAC Name: 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid
• SMILES: CC(C)C(NC(=O)C(Cc1cnc[nH]1)NC(=O)CNC(=O)C(N)CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C19H33N9O5/c1-10(2)15(18(32)33)28-17(31)13(6-11-7-23-9-26-11)27-14(29)8-25-16(30)12(20)4-3-5-24-19(21)22/h7,9-10,12-13,15H,3-6,8,20H2,1-2H3,(H,23,26)(H,25,30)(H,27,29)(H,28,31)(H,32,33)(H4,21,22,24)
• InChIKey: NKEZREOCFAQTSU-UHFFFAOYSA-N
• XLogP: -2.84
• TPSA: 243.70 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.53
LogP ≤ 5	-2.84
H-Bond Donors ≤ 5	8
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]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid (CID 18243473) is 2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid.

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

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

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

The InChIKey is NKEZREOCFAQTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N9O5/c1-10(2)15(18(32)33)28-17(31)13(6-11-7-23-9-26-11)27-14(29)8-25-16(30)12(20)4-3-5-24-19(21)22/h7,9-10,12-13,15H,3-6,8,20H2,1-2H3,(H,23,26)(H,25,30)(H,27,29)(H,28,31)(H,32,33)(H4,21,22,24).

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

2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid has a molecular weight of 467.53 g/mol, XLogP of -2.84, 14 rotatable bonds, 8 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]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 18243473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).