2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid

C25H40N6O8 — CID 18307014

About 2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid

2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid (PubChem CID 18307014) has the molecular formula C25H40N6O8 and a molecular weight of 552.63 g/mol. Its IUPAC name is 2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid
• PubChem CID: 18307014
• Molecular Formula: C25H40N6O8
• Molecular Weight: 552.63 g/mol
• Exact Mass: 552.29
• IUPAC Name: 2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid
• SMILES: NCCCCC(N)C(=O)NC(CCCCN)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(=O)O)C(=O)O
• InChI: InChI=1S/C25H40N6O8/c26-11-3-1-5-17(28)22(35)29-18(6-2-4-12-27)23(36)30-19(13-15-7-9-16(32)10-8-15)24(37)31-20(25(38)39)14-21(33)34/h7-10,17-20,32H,1-6,11-14,26-28H2,(H,29,35)(H,30,36)(H,31,37)(H,33,34)(H,38,39)
• InChIKey: PKSOFUIKBDTATC-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 2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid?

The IUPAC name of 2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid (CID 18307014) is 2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid.

What is the SMILES notation for 2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid?

The canonical SMILES for 2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid is NCCCCC(N)C(=O)NC(CCCCN)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(=O)O)C(=O)O.

What is the InChIKey of 2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid?

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

What are the key properties of 2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid?

2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic 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 2-[[2-[[6-amino-2-(2,6-diaminohexanoylamino)hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid is sourced from PubChem (CID 18307014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).