2-[2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid

C40H55N5O11 — CID 57396074

About 2-[2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid

2-[2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid (PubChem CID 57396074) has the molecular formula C40H55N5O11 and a molecular weight of 781.90 g/mol. Its IUPAC name is 2-[2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid
• PubChem CID: 57396074
• Molecular Formula: C40H55N5O11
• Molecular Weight: 781.90 g/mol
• Exact Mass: 781.39
• IUPAC Name: 2-[2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid
• SMILES: Cc1cccc(C)c1NC(=O)Nc1ccc(CC(=O)Nc2ccc(OCC(=O)O)c(CCC(=O)NCCOCCOCCOCCOCCOCCN)c2)cc1
• InChI: InChI=1S/C40H55N5O11/c1-29-4-3-5-30(2)39(29)45-40(50)44-33-9-6-31(7-10-33)26-37(47)43-34-11-12-35(56-28-38(48)49)32(27-34)8-13-36(46)42-15-17-52-19-21-54-23-25-55-24-22-53-20-18-51-16-14-41/h3-7,9-12,27H,8,13-26,28,41H2,1-2H3,(H,42,46)(H,43,47)(H,48,49)(H2,44,45,50)
• InChIKey: MVAMFVIQONTYLJ-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 218.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 28
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	781.90
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid?

The IUPAC name of 2-[2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid (CID 57396074) is 2-[2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid.

What is the SMILES notation for 2-[2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid?

The canonical SMILES for 2-[2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid is Cc1cccc(C)c1NC(=O)Nc1ccc(CC(=O)Nc2ccc(OCC(=O)O)c(CCC(=O)NCCOCCOCCOCCOCCOCCN)c2)cc1.

What is the InChIKey of 2-[2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid?

The InChIKey is MVAMFVIQONTYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H55N5O11/c1-29-4-3-5-30(2)39(29)45-40(50)44-33-9-6-31(7-10-33)26-37(47)43-34-11-12-35(56-28-38(48)49)32(27-34)8-13-36(46)42-15-17-52-19-21-54-23-25-55-24-22-53-20-18-51-16-14-41/h3-7,9-12,27H,8,13-26,28,41H2,1-2H3,(H,42,46)(H,43,47)(H,48,49)(H2,44,45,50).

What are the key properties of 2-[2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid?

2-[2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid has a molecular weight of 781.90 g/mol, XLogP of 3.68, 28 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid is sourced from PubChem (CID 57396074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).