2-[(2-acetamidoacetyl)amino]-N-[2-[[(2S)-6-amino-1-[[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]pentanediamide

C28H44N8O8 — CID 166919819

About 2-[(2-acetamidoacetyl)amino]-N-[2-[[(2S)-6-amino-1-[[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]pentanediamide

2-[(2-acetamidoacetyl)amino]-N-[2-[[(2S)-6-amino-1-[[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]pentanediamide (PubChem CID 166919819) has the molecular formula C28H44N8O8 and a molecular weight of 620.71 g/mol. Its IUPAC name is 2-[(2-acetamidoacetyl)amino]-N-[2-[[(2S)-6-amino-1-[[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]pentanediamide.

Molecular Properties

• Compound Name: 2-[(2-acetamidoacetyl)amino]-N-[2-[[(2S)-6-amino-1-[[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]pentanediamide
• PubChem CID: 166919819
• Molecular Formula: C28H44N8O8
• Molecular Weight: 620.71 g/mol
• Exact Mass: 620.33
• IUPAC Name: 2-[(2-acetamidoacetyl)amino]-N-[2-[[(2S)-6-amino-1-[[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]pentanediamide
• SMILES: CC(=O)NCC(=O)NC(CCC(N)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NC(CO)Cc1ccccc1
• InChI: InChI=1S/C28H44N8O8/c1-18(38)31-14-25(41)36-22(10-11-23(30)39)28(44)33-16-26(42)35-21(9-5-6-12-29)27(43)32-15-24(40)34-20(17-37)13-19-7-3-2-4-8-19/h2-4,7-8,20-22,37H,5-6,9-17,29H2,1H3,(H2,30,39)(H,31,38)(H,32,43)(H,33,44)(H,34,40)(H,35,42)(H,36,41)/t20?,21-,22?/m0/s1
• InChIKey: GHXLDMRDLNXRSP-ORFBVSJDSA-N
• XLogP: -3.56
• TPSA: 263.94 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.71
LogP ≤ 5	-3.56
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-acetamidoacetyl)amino]-N-[2-[[(2S)-6-amino-1-[[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]pentanediamide?

The IUPAC name of 2-[(2-acetamidoacetyl)amino]-N-[2-[[(2S)-6-amino-1-[[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]pentanediamide (CID 166919819) is 2-[(2-acetamidoacetyl)amino]-N-[2-[[(2S)-6-amino-1-[[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]pentanediamide.

What is the SMILES notation for 2-[(2-acetamidoacetyl)amino]-N-[2-[[(2S)-6-amino-1-[[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]pentanediamide?

The canonical SMILES for 2-[(2-acetamidoacetyl)amino]-N-[2-[[(2S)-6-amino-1-[[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]pentanediamide is CC(=O)NCC(=O)NC(CCC(N)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NC(CO)Cc1ccccc1.

What is the InChIKey of 2-[(2-acetamidoacetyl)amino]-N-[2-[[(2S)-6-amino-1-[[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]pentanediamide?

The InChIKey is GHXLDMRDLNXRSP-ORFBVSJDSA-N. The full InChI is InChI=1S/C28H44N8O8/c1-18(38)31-14-25(41)36-22(10-11-23(30)39)28(44)33-16-26(42)35-21(9-5-6-12-29)27(43)32-15-24(40)34-20(17-37)13-19-7-3-2-4-8-19/h2-4,7-8,20-22,37H,5-6,9-17,29H2,1H3,(H2,30,39)(H,31,38)(H,32,43)(H,33,44)(H,34,40)(H,35,42)(H,36,41)/t20?,21-,22?/m0/s1.

What are the key properties of 2-[(2-acetamidoacetyl)amino]-N-[2-[[(2S)-6-amino-1-[[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]pentanediamide?

2-[(2-acetamidoacetyl)amino]-N-[2-[[(2S)-6-amino-1-[[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]pentanediamide has a molecular weight of 620.71 g/mol, XLogP of -3.56, 21 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-acetamidoacetyl)amino]-N-[2-[[(2S)-6-amino-1-[[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]pentanediamide is sourced from PubChem (CID 166919819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).