2-(4-acetamido-5-hydroxy-3-oxopentyl)-N'-[4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]butyl]pentanediamide

C28H44N6O8 — CID 163845811

About 2-(4-acetamido-5-hydroxy-3-oxopentyl)-N'-[4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]butyl]pentanediamide

2-(4-acetamido-5-hydroxy-3-oxopentyl)-N'-[4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]butyl]pentanediamide (PubChem CID 163845811) has the molecular formula C28H44N6O8 and a molecular weight of 592.69 g/mol. Its IUPAC name is 2-(4-acetamido-5-hydroxy-3-oxopentyl)-N'-[4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]butyl]pentanediamide.

Molecular Properties

• Compound Name: 2-(4-acetamido-5-hydroxy-3-oxopentyl)-N'-[4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]butyl]pentanediamide
• PubChem CID: 163845811
• Molecular Formula: C28H44N6O8
• Molecular Weight: 592.69 g/mol
• Exact Mass: 592.32
• IUPAC Name: 2-(4-acetamido-5-hydroxy-3-oxopentyl)-N'-[4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]butyl]pentanediamide
• SMILES: CC(=O)NC(CO)C(=O)CCC(CCC(=O)NCCCCNC(=O)C(Cc1ccccc1)NC(=O)C(N)CO)C(N)=O
• InChI: InChI=1S/C28H44N6O8/c1-18(37)33-23(17-36)24(38)11-9-20(26(30)40)10-12-25(39)31-13-5-6-14-32-28(42)22(34-27(41)21(29)16-35)15-19-7-3-2-4-8-19/h2-4,7-8,20-23,35-36H,5-6,9-17,29H2,1H3,(H2,30,40)(H,31,39)(H,32,42)(H,33,37)(H,34,41)
• InChIKey: LHZXTIKTWGFNCT-UHFFFAOYSA-N
• XLogP: -2.23
• TPSA: 243.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.69
LogP ≤ 5	-2.23
H-Bond Donors ≤ 5	8
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-(4-acetamido-5-hydroxy-3-oxopentyl)-N'-[4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]butyl]pentanediamide?

The IUPAC name of 2-(4-acetamido-5-hydroxy-3-oxopentyl)-N'-[4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]butyl]pentanediamide (CID 163845811) is 2-(4-acetamido-5-hydroxy-3-oxopentyl)-N'-[4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]butyl]pentanediamide.

What is the SMILES notation for 2-(4-acetamido-5-hydroxy-3-oxopentyl)-N'-[4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]butyl]pentanediamide?

The canonical SMILES for 2-(4-acetamido-5-hydroxy-3-oxopentyl)-N'-[4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]butyl]pentanediamide is CC(=O)NC(CO)C(=O)CCC(CCC(=O)NCCCCNC(=O)C(Cc1ccccc1)NC(=O)C(N)CO)C(N)=O.

What is the InChIKey of 2-(4-acetamido-5-hydroxy-3-oxopentyl)-N'-[4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]butyl]pentanediamide?

The InChIKey is LHZXTIKTWGFNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N6O8/c1-18(37)33-23(17-36)24(38)11-9-20(26(30)40)10-12-25(39)31-13-5-6-14-32-28(42)22(34-27(41)21(29)16-35)15-19-7-3-2-4-8-19/h2-4,7-8,20-23,35-36H,5-6,9-17,29H2,1H3,(H2,30,40)(H,31,39)(H,32,42)(H,33,37)(H,34,41).

What are the key properties of 2-(4-acetamido-5-hydroxy-3-oxopentyl)-N'-[4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]butyl]pentanediamide?

2-(4-acetamido-5-hydroxy-3-oxopentyl)-N'-[4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]butyl]pentanediamide has a molecular weight of 592.69 g/mol, XLogP of -2.23, 21 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-acetamido-5-hydroxy-3-oxopentyl)-N'-[4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]butyl]pentanediamide is sourced from PubChem (CID 163845811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).