1-N-[7-[(2-amino-3-hydroxypropanoyl)amino]-6-oxo-8-phenyloctyl]-7-[(2-amino-3-hydroxypropyl)-propanoylamino]-6-oxooctane-1,3,8-tricarboxamide

C34H55N7O9 — CID 159467307

About 1-N-[7-[(2-amino-3-hydroxypropanoyl)amino]-6-oxo-8-phenyloctyl]-7-[(2-amino-3-hydroxypropyl)-propanoylamino]-6-oxooctane-1,3,8-tricarboxamide

1-N-[7-[(2-amino-3-hydroxypropanoyl)amino]-6-oxo-8-phenyloctyl]-7-[(2-amino-3-hydroxypropyl)-propanoylamino]-6-oxooctane-1,3,8-tricarboxamide (PubChem CID 159467307) has the molecular formula C34H55N7O9 and a molecular weight of 705.85 g/mol. Its IUPAC name is 1-N-[7-[(2-amino-3-hydroxypropanoyl)amino]-6-oxo-8-phenyloctyl]-7-[(2-amino-3-hydroxypropyl)-propanoylamino]-6-oxooctane-1,3,8-tricarboxamide.

Molecular Properties

• Compound Name: 1-N-[7-[(2-amino-3-hydroxypropanoyl)amino]-6-oxo-8-phenyloctyl]-7-[(2-amino-3-hydroxypropyl)-propanoylamino]-6-oxooctane-1,3,8-tricarboxamide
• PubChem CID: 159467307
• Molecular Formula: C34H55N7O9
• Molecular Weight: 705.85 g/mol
• Exact Mass: 705.41
• IUPAC Name: 1-N-[7-[(2-amino-3-hydroxypropanoyl)amino]-6-oxo-8-phenyloctyl]-7-[(2-amino-3-hydroxypropyl)-propanoylamino]-6-oxooctane-1,3,8-tricarboxamide
• SMILES: CCC(=O)N(CC(N)CO)C(CC(N)=O)C(=O)CCC(CCC(=O)NCCCCCC(=O)C(Cc1ccccc1)NC(=O)C(N)CO)C(N)=O
• InChI: InChI=1S/C34H55N7O9/c1-2-32(48)41(19-24(35)20-42)27(18-30(37)46)29(45)14-12-23(33(38)49)13-15-31(47)39-16-8-4-7-11-28(44)26(40-34(50)25(36)21-43)17-22-9-5-3-6-10-22/h3,5-6,9-10,23-27,42-43H,2,4,7-8,11-21,35-36H2,1H3,(H2,37,46)(H2,38,49)(H,39,47)(H,40,50)
• InChIKey: LVIVFDFKNZQIGC-UHFFFAOYSA-N
• XLogP: -1.69
• TPSA: 291.33 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 27
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	705.85
LogP ≤ 5	-1.69
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-[7-[(2-amino-3-hydroxypropanoyl)amino]-6-oxo-8-phenyloctyl]-7-[(2-amino-3-hydroxypropyl)-propanoylamino]-6-oxooctane-1,3,8-tricarboxamide?

The IUPAC name of 1-N-[7-[(2-amino-3-hydroxypropanoyl)amino]-6-oxo-8-phenyloctyl]-7-[(2-amino-3-hydroxypropyl)-propanoylamino]-6-oxooctane-1,3,8-tricarboxamide (CID 159467307) is 1-N-[7-[(2-amino-3-hydroxypropanoyl)amino]-6-oxo-8-phenyloctyl]-7-[(2-amino-3-hydroxypropyl)-propanoylamino]-6-oxooctane-1,3,8-tricarboxamide.

What is the SMILES notation for 1-N-[7-[(2-amino-3-hydroxypropanoyl)amino]-6-oxo-8-phenyloctyl]-7-[(2-amino-3-hydroxypropyl)-propanoylamino]-6-oxooctane-1,3,8-tricarboxamide?

The canonical SMILES for 1-N-[7-[(2-amino-3-hydroxypropanoyl)amino]-6-oxo-8-phenyloctyl]-7-[(2-amino-3-hydroxypropyl)-propanoylamino]-6-oxooctane-1,3,8-tricarboxamide is CCC(=O)N(CC(N)CO)C(CC(N)=O)C(=O)CCC(CCC(=O)NCCCCCC(=O)C(Cc1ccccc1)NC(=O)C(N)CO)C(N)=O.

What is the InChIKey of 1-N-[7-[(2-amino-3-hydroxypropanoyl)amino]-6-oxo-8-phenyloctyl]-7-[(2-amino-3-hydroxypropyl)-propanoylamino]-6-oxooctane-1,3,8-tricarboxamide?

The InChIKey is LVIVFDFKNZQIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H55N7O9/c1-2-32(48)41(19-24(35)20-42)27(18-30(37)46)29(45)14-12-23(33(38)49)13-15-31(47)39-16-8-4-7-11-28(44)26(40-34(50)25(36)21-43)17-22-9-5-3-6-10-22/h3,5-6,9-10,23-27,42-43H,2,4,7-8,11-21,35-36H2,1H3,(H2,37,46)(H2,38,49)(H,39,47)(H,40,50).

What are the key properties of 1-N-[7-[(2-amino-3-hydroxypropanoyl)amino]-6-oxo-8-phenyloctyl]-7-[(2-amino-3-hydroxypropyl)-propanoylamino]-6-oxooctane-1,3,8-tricarboxamide?

1-N-[7-[(2-amino-3-hydroxypropanoyl)amino]-6-oxo-8-phenyloctyl]-7-[(2-amino-3-hydroxypropyl)-propanoylamino]-6-oxooctane-1,3,8-tricarboxamide has a molecular weight of 705.85 g/mol, XLogP of -1.69, 27 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[7-[(2-amino-3-hydroxypropanoyl)amino]-6-oxo-8-phenyloctyl]-7-[(2-amino-3-hydroxypropyl)-propanoylamino]-6-oxooctane-1,3,8-tricarboxamide is sourced from PubChem (CID 159467307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).