4-[[2-[[2-[[(2R)-2-[[2-[[2-(4-methylphenoxy)acetyl]amino]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]butanoic acid

C34H39N5O8 — CID 143947163

About 4-[[2-[[2-[[(2R)-2-[[2-[[2-(4-methylphenoxy)acetyl]amino]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]butanoic acid

4-[[2-[[2-[[(2R)-2-[[2-[[2-(4-methylphenoxy)acetyl]amino]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]butanoic acid (PubChem CID 143947163) has the molecular formula C34H39N5O8 and a molecular weight of 645.71 g/mol. Its IUPAC name is 4-[[2-[[2-[[(2R)-2-[[2-[[2-(4-methylphenoxy)acetyl]amino]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]butanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[[2-[[(2R)-2-[[2-[[2-(4-methylphenoxy)acetyl]amino]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]butanoic acid
• PubChem CID: 143947163
• Molecular Formula: C34H39N5O8
• Molecular Weight: 645.71 g/mol
• Exact Mass: 645.28
• IUPAC Name: 4-[[2-[[2-[[(2R)-2-[[2-[[2-(4-methylphenoxy)acetyl]amino]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]butanoic acid
• SMILES: Cc1ccc(OCC(=O)NCC(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)NCC(=O)NCC(=O)NCCCC(=O)O)cc1
• InChI: InChI=1S/C34H39N5O8/c1-23-9-15-27(16-10-23)47-22-32(43)37-21-31(42)39-28(18-24-11-13-26(14-12-24)25-6-3-2-4-7-25)34(46)38-20-30(41)36-19-29(40)35-17-5-8-33(44)45/h2-4,6-7,9-16,28H,5,8,17-22H2,1H3,(H,35,40)(H,36,41)(H,37,43)(H,38,46)(H,39,42)(H,44,45)/t28-/m1/s1
• InChIKey: OVVWUOZKJXXRBC-MUUNZHRXSA-N
• XLogP: 1.10
• TPSA: 192.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.71
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	6
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 4-[[2-[[2-[[(2R)-2-[[2-[[2-(4-methylphenoxy)acetyl]amino]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]butanoic acid?

The IUPAC name of 4-[[2-[[2-[[(2R)-2-[[2-[[2-(4-methylphenoxy)acetyl]amino]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]butanoic acid (CID 143947163) is 4-[[2-[[2-[[(2R)-2-[[2-[[2-(4-methylphenoxy)acetyl]amino]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]butanoic acid.

What is the SMILES notation for 4-[[2-[[2-[[(2R)-2-[[2-[[2-(4-methylphenoxy)acetyl]amino]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]butanoic acid?

The canonical SMILES for 4-[[2-[[2-[[(2R)-2-[[2-[[2-(4-methylphenoxy)acetyl]amino]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]butanoic acid is Cc1ccc(OCC(=O)NCC(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)NCC(=O)NCC(=O)NCCCC(=O)O)cc1.

What is the InChIKey of 4-[[2-[[2-[[(2R)-2-[[2-[[2-(4-methylphenoxy)acetyl]amino]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]butanoic acid?

The InChIKey is OVVWUOZKJXXRBC-MUUNZHRXSA-N. The full InChI is InChI=1S/C34H39N5O8/c1-23-9-15-27(16-10-23)47-22-32(43)37-21-31(42)39-28(18-24-11-13-26(14-12-24)25-6-3-2-4-7-25)34(46)38-20-30(41)36-19-29(40)35-17-5-8-33(44)45/h2-4,6-7,9-16,28H,5,8,17-22H2,1H3,(H,35,40)(H,36,41)(H,37,43)(H,38,46)(H,39,42)(H,44,45)/t28-/m1/s1.

What are the key properties of 4-[[2-[[2-[[(2R)-2-[[2-[[2-(4-methylphenoxy)acetyl]amino]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]butanoic acid?

4-[[2-[[2-[[(2R)-2-[[2-[[2-(4-methylphenoxy)acetyl]amino]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]butanoic acid has a molecular weight of 645.71 g/mol, XLogP of 1.10, 18 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[2-[[(2R)-2-[[2-[[2-(4-methylphenoxy)acetyl]amino]acetyl]amino]-3-(4-phenylphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]butanoic acid is sourced from PubChem (CID 143947163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).