(2S)-2-[[4-[acetyl(phenylmethoxycarbonyl)amino]benzoyl]amino]-5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid

C30H40N4O10 — CID 68789157

About (2S)-2-[[4-[acetyl(phenylmethoxycarbonyl)amino]benzoyl]amino]-5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid

(2S)-2-[[4-[acetyl(phenylmethoxycarbonyl)amino]benzoyl]amino]-5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid (PubChem CID 68789157) has the molecular formula C30H40N4O10 and a molecular weight of 616.67 g/mol. Its IUPAC name is (2S)-2-[[4-[acetyl(phenylmethoxycarbonyl)amino]benzoyl]amino]-5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[acetyl(phenylmethoxycarbonyl)amino]benzoyl]amino]-5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
• PubChem CID: 68789157
• Molecular Formula: C30H40N4O10
• Molecular Weight: 616.67 g/mol
• Exact Mass: 616.27
• IUPAC Name: (2S)-2-[[4-[acetyl(phenylmethoxycarbonyl)amino]benzoyl]amino]-5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
• SMILES: CC(=O)N(C(=O)OCc1ccccc1)c1ccc(C(=O)N[C@@H](CCC(=O)NCCOCCOCCOCCN)C(=O)O)cc1
• InChI: InChI=1S/C30H40N4O10/c1-22(35)34(30(40)44-21-23-5-3-2-4-6-23)25-9-7-24(8-10-25)28(37)33-26(29(38)39)11-12-27(36)32-14-16-42-18-20-43-19-17-41-15-13-31/h2-10,26H,11-21,31H2,1H3,(H,32,36)(H,33,37)(H,38,39)/t26-/m0/s1
• InChIKey: YIKKOFNOUQKHQI-SANMLTNESA-N
• XLogP: 1.46
• TPSA: 195.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.67
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[acetyl(phenylmethoxycarbonyl)amino]benzoyl]amino]-5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-[[4-[acetyl(phenylmethoxycarbonyl)amino]benzoyl]amino]-5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid (CID 68789157) is (2S)-2-[[4-[acetyl(phenylmethoxycarbonyl)amino]benzoyl]amino]-5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-[[4-[acetyl(phenylmethoxycarbonyl)amino]benzoyl]amino]-5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-[[4-[acetyl(phenylmethoxycarbonyl)amino]benzoyl]amino]-5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid is CC(=O)N(C(=O)OCc1ccccc1)c1ccc(C(=O)N[C@@H](CCC(=O)NCCOCCOCCOCCN)C(=O)O)cc1.

What is the InChIKey of (2S)-2-[[4-[acetyl(phenylmethoxycarbonyl)amino]benzoyl]amino]-5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?

The InChIKey is YIKKOFNOUQKHQI-SANMLTNESA-N. The full InChI is InChI=1S/C30H40N4O10/c1-22(35)34(30(40)44-21-23-5-3-2-4-6-23)25-9-7-24(8-10-25)28(37)33-26(29(38)39)11-12-27(36)32-14-16-42-18-20-43-19-17-41-15-13-31/h2-10,26H,11-21,31H2,1H3,(H,32,36)(H,33,37)(H,38,39)/t26-/m0/s1.

What are the key properties of (2S)-2-[[4-[acetyl(phenylmethoxycarbonyl)amino]benzoyl]amino]-5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?

(2S)-2-[[4-[acetyl(phenylmethoxycarbonyl)amino]benzoyl]amino]-5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid has a molecular weight of 616.67 g/mol, XLogP of 1.46, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[acetyl(phenylmethoxycarbonyl)amino]benzoyl]amino]-5-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid is sourced from PubChem (CID 68789157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).