2-[[[2-[[3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]methoxy]acetic acid

C26H31N5O9 — CID 170314630

About 2-[[[2-[[3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]methoxy]acetic acid

2-[[[2-[[3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]methoxy]acetic acid (PubChem CID 170314630) has the molecular formula C26H31N5O9 and a molecular weight of 557.56 g/mol. Its IUPAC name is 2-[[[2-[[3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]methoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[[[2-[[3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]methoxy]acetic acid
• PubChem CID: 170314630
• Molecular Formula: C26H31N5O9
• Molecular Weight: 557.56 g/mol
• Exact Mass: 557.21
• IUPAC Name: 2-[[[2-[[3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]methoxy]acetic acid
• SMILES: O=C(O)COCNC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)OCc1ccccc1
• InChI: InChI=1S/C26H31N5O9/c32-21(13-29-26(38)40-15-19-9-5-2-6-10-19)27-14-23(34)31-20(11-18-7-3-1-4-8-18)25(37)28-12-22(33)30-17-39-16-24(35)36/h1-10,20H,11-17H2,(H,27,32)(H,28,37)(H,29,38)(H,30,33)(H,31,34)(H,35,36)
• InChIKey: UVTAPWRWQPHIPR-UHFFFAOYSA-N
• XLogP: -0.95
• TPSA: 201.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.56
LogP ≤ 5	-0.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-[[3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]methoxy]acetic acid?

The IUPAC name of 2-[[[2-[[3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]methoxy]acetic acid (CID 170314630) is 2-[[[2-[[3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]methoxy]acetic acid.

What is the SMILES notation for 2-[[[2-[[3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]methoxy]acetic acid?

The canonical SMILES for 2-[[[2-[[3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]methoxy]acetic acid is O=C(O)COCNC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)OCc1ccccc1.

What is the InChIKey of 2-[[[2-[[3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]methoxy]acetic acid?

The InChIKey is UVTAPWRWQPHIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O9/c32-21(13-29-26(38)40-15-19-9-5-2-6-10-19)27-14-23(34)31-20(11-18-7-3-1-4-8-18)25(37)28-12-22(33)30-17-39-16-24(35)36/h1-10,20H,11-17H2,(H,27,32)(H,28,37)(H,29,38)(H,30,33)(H,31,34)(H,35,36).

What are the key properties of 2-[[[2-[[3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]methoxy]acetic acid?

2-[[[2-[[3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]methoxy]acetic acid has a molecular weight of 557.56 g/mol, XLogP of -0.95, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[2-[[3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoyl]amino]acetyl]amino]methoxy]acetic acid is sourced from PubChem (CID 170314630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).