2-[2-[3-(12-aminododecylamino)-3-oxopropyl]-4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid;2,2,2-trifluoroacetic acid

C42H56F3N5O8 — CID 57397873

About 2-[2-[3-(12-aminododecylamino)-3-oxopropyl]-4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid;2,2,2-trifluoroacetic acid

2-[2-[3-(12-aminododecylamino)-3-oxopropyl]-4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 57397873) has the molecular formula C42H56F3N5O8 and a molecular weight of 815.93 g/mol. Its IUPAC name is 2-[2-[3-(12-aminododecylamino)-3-oxopropyl]-4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[2-[3-(12-aminododecylamino)-3-oxopropyl]-4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 57397873
• Molecular Formula: C42H56F3N5O8
• Molecular Weight: 815.93 g/mol
• Exact Mass: 815.41
• IUPAC Name: 2-[2-[3-(12-aminododecylamino)-3-oxopropyl]-4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid;2,2,2-trifluoroacetic acid
• SMILES: Cc1cccc(C)c1NC(=O)Nc1ccc(CC(=O)Nc2ccc(OCC(=O)O)c(CCC(=O)NCCCCCCCCCCCCN)c2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C40H55N5O6.C2HF3O2/c1-29-14-13-15-30(2)39(29)45-40(50)44-33-19-16-31(17-20-33)26-37(47)43-34-21-22-35(51-28-38(48)49)32(27-34)18-23-36(46)42-25-12-10-8-6-4-3-5-7-9-11-24-41;3-2(4,5)1(6)7/h13-17,19-22,27H,3-12,18,23-26,28,41H2,1-2H3,(H,42,46)(H,43,47)(H,48,49)(H2,44,45,50);(H,6,7)
• InChIKey: BVHBNCKEAUCKJT-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 209.18 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 23
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	815.93
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	7
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 2-[2-[3-(12-aminododecylamino)-3-oxopropyl]-4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[2-[3-(12-aminododecylamino)-3-oxopropyl]-4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid;2,2,2-trifluoroacetic acid (CID 57397873) is 2-[2-[3-(12-aminododecylamino)-3-oxopropyl]-4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[2-[3-(12-aminododecylamino)-3-oxopropyl]-4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[2-[3-(12-aminododecylamino)-3-oxopropyl]-4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid;2,2,2-trifluoroacetic acid is Cc1cccc(C)c1NC(=O)Nc1ccc(CC(=O)Nc2ccc(OCC(=O)O)c(CCC(=O)NCCCCCCCCCCCCN)c2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[2-[3-(12-aminododecylamino)-3-oxopropyl]-4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid;2,2,2-trifluoroacetic acid?

The InChIKey is BVHBNCKEAUCKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H55N5O6.C2HF3O2/c1-29-14-13-15-30(2)39(29)45-40(50)44-33-19-16-31(17-20-33)26-37(47)43-34-21-22-35(51-28-38(48)49)32(27-34)18-23-36(46)42-25-12-10-8-6-4-3-5-7-9-11-24-41;3-2(4,5)1(6)7/h13-17,19-22,27H,3-12,18,23-26,28,41H2,1-2H3,(H,42,46)(H,43,47)(H,48,49)(H2,44,45,50);(H,6,7).

What are the key properties of 2-[2-[3-(12-aminododecylamino)-3-oxopropyl]-4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid;2,2,2-trifluoroacetic acid?

2-[2-[3-(12-aminododecylamino)-3-oxopropyl]-4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 815.93 g/mol, XLogP of 8.13, 23 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-(12-aminododecylamino)-3-oxopropyl]-4-[[2-[4-[(2,6-dimethylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 57397873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).