6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid

C28H36N6O6 — CID 18491805

About 6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid

6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid (PubChem CID 18491805) has the molecular formula C28H36N6O6 and a molecular weight of 552.63 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid
• PubChem CID: 18491805
• Molecular Formula: C28H36N6O6
• Molecular Weight: 552.63 g/mol
• Exact Mass: 552.27
• IUPAC Name: 6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid
• SMILES: NCCCCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CN)C(=O)O
• InChI: InChI=1S/C28H36N6O6/c29-12-4-3-7-22(28(39)40)33-26(37)23(13-17-8-10-19(35)11-9-17)34-27(38)24(32-25(36)15-30)14-18-16-31-21-6-2-1-5-20(18)21/h1-2,5-6,8-11,16,22-24,31,35H,3-4,7,12-15,29-30H2,(H,32,36)(H,33,37)(H,34,38)(H,39,40)
• InChIKey: SSVGDMUFWRVXJU-UHFFFAOYSA-N
• XLogP: 0.29
• TPSA: 212.66 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.63
LogP ≤ 5	0.29
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

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-[[2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid (CID 18491805) is 6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid is NCCCCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CN)C(=O)O.

What is the InChIKey of 6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid?

The InChIKey is SSVGDMUFWRVXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O6/c29-12-4-3-7-22(28(39)40)33-26(37)23(13-17-8-10-19(35)11-9-17)34-27(38)24(32-25(36)15-30)14-18-16-31-21-6-2-1-5-20(18)21/h1-2,5-6,8-11,16,22-24,31,35H,3-4,7,12-15,29-30H2,(H,32,36)(H,33,37)(H,34,38)(H,39,40).

What are the key properties of 6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid?

6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid has a molecular weight of 552.63 g/mol, XLogP of 0.29, 15 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid is sourced from PubChem (CID 18491805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).