6-amino-2-[[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoic acid

C25H40N6O8 — CID 18253917

About 6-amino-2-[[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoic acid

6-amino-2-[[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoic acid (PubChem CID 18253917) has the molecular formula C25H40N6O8 and a molecular weight of 552.63 g/mol. Its IUPAC name is 6-amino-2-[[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoic acid
• PubChem CID: 18253917
• Molecular Formula: C25H40N6O8
• Molecular Weight: 552.63 g/mol
• Exact Mass: 552.29
• IUPAC Name: 6-amino-2-[[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoic acid
• SMILES: NCCCCC(NC(=O)C(CCCCN)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CC(=O)O)C(=O)O
• InChI: InChI=1S/C25H40N6O8/c26-11-3-1-5-18(23(36)30-19(25(38)39)6-2-4-12-27)29-24(37)20(13-15-7-9-16(32)10-8-15)31-22(35)17(28)14-21(33)34/h7-10,17-20,32H,1-6,11-14,26-28H2,(H,29,37)(H,30,36)(H,31,35)(H,33,34)(H,38,39)
• InChIKey: MJLWOWNWVRCZQQ-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 6-amino-2-[[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoic acid (CID 18253917) is 6-amino-2-[[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoic acid.

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

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

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

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

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

6-amino-2-[[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoic 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 6-amino-2-[[6-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoic acid is sourced from PubChem (CID 18253917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).