5-(diaminomethylideneamino)-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanoic acid

C18H30N10O6 — CID 22655032

About 5-(diaminomethylideneamino)-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanoic acid

5-(diaminomethylideneamino)-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanoic acid (PubChem CID 22655032) has the molecular formula C18H30N10O6 and a molecular weight of 482.50 g/mol. Its IUPAC name is 5-(diaminomethylideneamino)-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: 5-(diaminomethylideneamino)-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanoic acid
• PubChem CID: 22655032
• Molecular Formula: C18H30N10O6
• Molecular Weight: 482.50 g/mol
• Exact Mass: 482.23
• IUPAC Name: 5-(diaminomethylideneamino)-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanoic acid
• SMILES: NC(=O)CC(N)C(=O)NCC(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C18H30N10O6/c19-10(5-13(20)29)15(31)25-7-14(30)27-12(4-9-6-23-8-26-9)16(32)28-11(17(33)34)2-1-3-24-18(21)22/h6,8,10-12H,1-5,7,19H2,(H2,20,29)(H,23,26)(H,25,31)(H,27,30)(H,28,32)(H,33,34)(H4,21,22,24)
• InChIKey: SDOWOORZVKDWCX-UHFFFAOYSA-N
• XLogP: -4.62
• TPSA: 286.79 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.50
LogP ≤ 5	-4.62
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 5-(diaminomethylideneamino)-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanoic acid?

The IUPAC name of 5-(diaminomethylideneamino)-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanoic acid (CID 22655032) is 5-(diaminomethylideneamino)-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanoic acid.

What is the SMILES notation for 5-(diaminomethylideneamino)-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanoic acid?

The canonical SMILES for 5-(diaminomethylideneamino)-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanoic acid is NC(=O)CC(N)C(=O)NCC(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCCN=C(N)N)C(=O)O.

What is the InChIKey of 5-(diaminomethylideneamino)-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanoic acid?

The InChIKey is SDOWOORZVKDWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N10O6/c19-10(5-13(20)29)15(31)25-7-14(30)27-12(4-9-6-23-8-26-9)16(32)28-11(17(33)34)2-1-3-24-18(21)22/h6,8,10-12H,1-5,7,19H2,(H2,20,29)(H,23,26)(H,25,31)(H,27,30)(H,28,32)(H,33,34)(H4,21,22,24).

What are the key properties of 5-(diaminomethylideneamino)-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanoic acid?

5-(diaminomethylideneamino)-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanoic acid has a molecular weight of 482.50 g/mol, XLogP of -4.62, 15 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(diaminomethylideneamino)-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]pentanoic acid is sourced from PubChem (CID 22655032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).