3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[1-(carboxymethylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

C17H31N7O7 — CID 18242095

About 3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[1-(carboxymethylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[1-(carboxymethylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18242095) has the molecular formula C17H31N7O7 and a molecular weight of 445.48 g/mol. Its IUPAC name is 3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[1-(carboxymethylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[1-(carboxymethylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 18242095
• Molecular Formula: C17H31N7O7
• Molecular Weight: 445.48 g/mol
• Exact Mass: 445.23
• IUPAC Name: 3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[1-(carboxymethylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(N)CCCN=C(N)N)C(=O)NCC(=O)O
• InChI: InChI=1S/C17H31N7O7/c1-8(2)13(16(31)22-7-12(27)28)24-15(30)10(6-11(25)26)23-14(29)9(18)4-3-5-21-17(19)20/h8-10,13H,3-7,18H2,1-2H3,(H,22,31)(H,23,29)(H,24,30)(H,25,26)(H,27,28)(H4,19,20,21)
• InChIKey: LKNCATQKEQLHRY-UHFFFAOYSA-N
• XLogP: -3.33
• TPSA: 252.32 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.48
LogP ≤ 5	-3.33
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 3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[1-(carboxymethylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[1-(carboxymethylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid (CID 18242095) is 3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[1-(carboxymethylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[1-(carboxymethylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[1-(carboxymethylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is CC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(N)CCCN=C(N)N)C(=O)NCC(=O)O.

What is the InChIKey of 3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[1-(carboxymethylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is LKNCATQKEQLHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N7O7/c1-8(2)13(16(31)22-7-12(27)28)24-15(30)10(6-11(25)26)23-14(29)9(18)4-3-5-21-17(19)20/h8-10,13H,3-7,18H2,1-2H3,(H,22,31)(H,23,29)(H,24,30)(H,25,26)(H,27,28)(H4,19,20,21).

What are the key properties of 3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[1-(carboxymethylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid?

3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[1-(carboxymethylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 445.48 g/mol, XLogP of -3.33, 14 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-[[1-(carboxymethylamino)-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18242095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).