4-[[6-amino-1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid

C25H40N6O8 — CID 18303737

About 4-[[6-amino-1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid

4-[[6-amino-1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid (PubChem CID 18303737) has the molecular formula C25H40N6O8 and a molecular weight of 552.63 g/mol. Its IUPAC name is 4-[[6-amino-1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[6-amino-1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid
• PubChem CID: 18303737
• Molecular Formula: C25H40N6O8
• Molecular Weight: 552.63 g/mol
• Exact Mass: 552.29
• IUPAC Name: 4-[[6-amino-1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid
• SMILES: NCCCCC(N)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C25H40N6O8/c26-11-3-1-5-17(28)22(35)30-19(14-21(33)34)24(37)29-18(6-2-4-12-27)23(36)31-20(25(38)39)13-15-7-9-16(32)10-8-15/h7-10,17-20,32H,1-6,11-14,26-28H2,(H,29,37)(H,30,35)(H,31,36)(H,33,34)(H,38,39)
• InChIKey: CIUJHEKIGLWEQN-UHFFFAOYSA-N
• XLogP: -1.47
• TPSA: 260.19 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.63
LogP ≤ 5	-1.47
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[6-amino-1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid?

The IUPAC name of 4-[[6-amino-1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid (CID 18303737) is 4-[[6-amino-1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid.

What is the SMILES notation for 4-[[6-amino-1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid?

The canonical SMILES for 4-[[6-amino-1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid is NCCCCC(N)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)NC(Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of 4-[[6-amino-1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid?

The InChIKey is CIUJHEKIGLWEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N6O8/c26-11-3-1-5-17(28)22(35)30-19(14-21(33)34)24(37)29-18(6-2-4-12-27)23(36)31-20(25(38)39)13-15-7-9-16(32)10-8-15/h7-10,17-20,32H,1-6,11-14,26-28H2,(H,29,37)(H,30,35)(H,31,36)(H,33,34)(H,38,39).

What are the key properties of 4-[[6-amino-1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid?

4-[[6-amino-1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid has a molecular weight of 552.63 g/mol, XLogP of -1.47, 19 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-amino-1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxohexan-2-yl]amino]-3-(2,6-diaminohexanoylamino)-4-oxobutanoic acid is sourced from PubChem (CID 18303737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).