3-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid

C17H30N8O8 — CID 18242973

About 3-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid

3-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid (PubChem CID 18242973) has the molecular formula C17H30N8O8 and a molecular weight of 474.48 g/mol. Its IUPAC name is 3-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
• PubChem CID: 18242973
• Molecular Formula: C17H30N8O8
• Molecular Weight: 474.48 g/mol
• Exact Mass: 474.22
• IUPAC Name: 3-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
• SMILES: NC(=O)CCC(NC(=O)C(N)CCCN=C(N)N)C(=O)NC(CC(=O)O)C(=O)NCC(=O)O
• InChI: InChI=1S/C17H30N8O8/c18-8(2-1-5-22-17(20)21)14(31)24-9(3-4-11(19)26)16(33)25-10(6-12(27)28)15(32)23-7-13(29)30/h8-10H,1-7,18H2,(H2,19,26)(H,23,32)(H,24,31)(H,25,33)(H,27,28)(H,29,30)(H4,20,21,22)
• InChIKey: IGNIAFLHVFLHGK-UHFFFAOYSA-N
• XLogP: -4.72
• TPSA: 295.41 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.48
LogP ≤ 5	-4.72
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 3-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid?

The IUPAC name of 3-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid (CID 18242973) is 3-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid.

What is the SMILES notation for 3-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid?

The canonical SMILES for 3-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid is NC(=O)CCC(NC(=O)C(N)CCCN=C(N)N)C(=O)NC(CC(=O)O)C(=O)NCC(=O)O.

What is the InChIKey of 3-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid?

The InChIKey is IGNIAFLHVFLHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N8O8/c18-8(2-1-5-22-17(20)21)14(31)24-9(3-4-11(19)26)16(33)25-10(6-12(27)28)15(32)23-7-13(29)30/h8-10H,1-7,18H2,(H2,19,26)(H,23,32)(H,24,31)(H,25,33)(H,27,28)(H,29,30)(H4,20,21,22).

What are the key properties of 3-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid?

3-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid has a molecular weight of 474.48 g/mol, XLogP of -4.72, 16 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 18242973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).