3-amino-4-[[1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

C14H25N7O7 — CID 18247052

About 3-amino-4-[[1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

3-amino-4-[[1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18247052) has the molecular formula C14H25N7O7 and a molecular weight of 403.40 g/mol. Its IUPAC name is 3-amino-4-[[1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-amino-4-[[1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 18247052
• Molecular Formula: C14H25N7O7
• Molecular Weight: 403.40 g/mol
• Exact Mass: 403.18
• IUPAC Name: 3-amino-4-[[1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
• SMILES: NC(N)=NCCCC(NC(=O)C(N)CC(=O)O)C(=O)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C14H25N7O7/c15-7(4-10(23)24)12(27)21-8(2-1-3-18-14(16)17)13(28)20-5-9(22)19-6-11(25)26/h7-8H,1-6,15H2,(H,19,22)(H,20,28)(H,21,27)(H,23,24)(H,25,26)(H4,16,17,18)
• InChIKey: SFOIDGOCURXQAD-UHFFFAOYSA-N
• XLogP: -4.36
• TPSA: 252.32 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.40
LogP ≤ 5	-4.36
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-amino-4-[[1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-amino-4-[[1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid (CID 18247052) is 3-amino-4-[[1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid.

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

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

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

The InChIKey is SFOIDGOCURXQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N7O7/c15-7(4-10(23)24)12(27)21-8(2-1-3-18-14(16)17)13(28)20-5-9(22)19-6-11(25)26/h7-8H,1-6,15H2,(H,19,22)(H,20,28)(H,21,27)(H,23,24)(H,25,26)(H4,16,17,18).

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

3-amino-4-[[1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 403.40 g/mol, XLogP of -4.36, 13 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-[[1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18247052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).