2-[2-[carboxymethyl-[2-[carboxymethyl-[2-[[3-[2-[2-[2-[2-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxo-4-(trifluoromethyl)-1H-quinolin-7-yl]amino]-2-oxoethyl]amino]ethyl]amino]ethyl-[2-[carboxymethyl-[2-[2-[2-[2-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid

C78H109F3N18O24 — CID 177402423

About 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-[[3-[2-[2-[2-[2-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxo-4-(trifluoromethyl)-1H-quinolin-7-yl]amino]-2-oxoethyl]amino]ethyl]amino]ethyl-[2-[carboxymethyl-[2-[2-[2-[2-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid

2-[2-[carboxymethyl-[2-[carboxymethyl-[2-[[3-[2-[2-[2-[2-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxo-4-(trifluoromethyl)-1H-quinolin-7-yl]amino]-2-oxoethyl]amino]ethyl]amino]ethyl-[2-[carboxymethyl-[2-[2-[2-[2-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid (PubChem CID 177402423) has the molecular formula C78H109F3N18O24 and a molecular weight of 1739.83 g/mol. Its IUPAC name is 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-[[3-[2-[2-[2-[2-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxo-4-(trifluoromethyl)-1H-quinolin-7-yl]amino]-2-oxoethyl]amino]ethyl]amino]ethyl-[2-[carboxymethyl-[2-[2-[2-[2-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-[[3-[2-[2-[2-[2-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxo-4-(trifluoromethyl)-1H-quinolin-7-yl]amino]-2-oxoethyl]amino]ethyl]amino]ethyl-[2-[carboxymethyl-[2-[2-[2-[2-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
• PubChem CID: 177402423
• Molecular Formula: C78H109F3N18O24
• Molecular Weight: 1739.83 g/mol
• Exact Mass: 1738.78
• IUPAC Name: 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-[[3-[2-[2-[2-[2-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxo-4-(trifluoromethyl)-1H-quinolin-7-yl]amino]-2-oxoethyl]amino]ethyl]amino]ethyl-[2-[carboxymethyl-[2-[2-[2-[2-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
• SMILES: COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCCC(=O)NCCOCCOCCNC(=O)Cc1c(C(F)(F)F)c2ccc(NC(=O)CN(CCN(CCN(CCN(CC(=O)O)CC(=O)NCCOCCOCCNC(=O)CCCCOc3c(OC)cc(Cc4cnc(N)nc4N)cc3OC)CC(=O)O)CC(=O)O)CC(=O)O)cc2[nH]c1=O
• InChI: InChI=1S/C78H109F3N18O24/c1-114-57-35-49(33-51-41-90-76(84)94-73(51)82)36-58(115-2)71(57)122-23-7-5-9-61(100)86-13-25-118-29-31-120-27-15-88-63(102)40-55-70(78(79,80)81)54-12-11-53(39-56(54)93-75(55)113)92-65(104)44-99(48-69(111)112)22-20-97(46-67(107)108)18-17-96(45-66(105)106)19-21-98(47-68(109)110)43-64(103)89-16-28-121-32-30-119-26-14-87-62(101)10-6-8-24-123-72-59(116-3)37-50(38-60(72)117-4)34-52-42-91-77(85)95-74(52)83/h11-12,35-39,41-42H,5-10,13-34,40,43-48H2,1-4H3,(H,86,100)(H,87,101)(H,88,102)(H,89,103)(H,92,104)(H,93,113)(H,105,106)(H,107,108)(H,109,110)(H,111,112)(H4,82,84,90,94)(H4,83,85,91,95)
• InChIKey: IENLJIFQMWDDBX-UHFFFAOYSA-N
• XLogP: 0.73
• TPSA: 588.46 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 32
• Rotatable Bonds: 62
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1739.83
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-[[3-[2-[2-[2-[2-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxo-4-(trifluoromethyl)-1H-quinolin-7-yl]amino]-2-oxoethyl]amino]ethyl]amino]ethyl-[2-[carboxymethyl-[2-[2-[2-[2-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid?

The IUPAC name of 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-[[3-[2-[2-[2-[2-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxo-4-(trifluoromethyl)-1H-quinolin-7-yl]amino]-2-oxoethyl]amino]ethyl]amino]ethyl-[2-[carboxymethyl-[2-[2-[2-[2-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid (CID 177402423) is 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-[[3-[2-[2-[2-[2-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxo-4-(trifluoromethyl)-1H-quinolin-7-yl]amino]-2-oxoethyl]amino]ethyl]amino]ethyl-[2-[carboxymethyl-[2-[2-[2-[2-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid.

What is the SMILES notation for 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-[[3-[2-[2-[2-[2-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxo-4-(trifluoromethyl)-1H-quinolin-7-yl]amino]-2-oxoethyl]amino]ethyl]amino]ethyl-[2-[carboxymethyl-[2-[2-[2-[2-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid?

The canonical SMILES for 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-[[3-[2-[2-[2-[2-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxo-4-(trifluoromethyl)-1H-quinolin-7-yl]amino]-2-oxoethyl]amino]ethyl]amino]ethyl-[2-[carboxymethyl-[2-[2-[2-[2-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid is COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCCC(=O)NCCOCCOCCNC(=O)Cc1c(C(F)(F)F)c2ccc(NC(=O)CN(CCN(CCN(CCN(CC(=O)O)CC(=O)NCCOCCOCCNC(=O)CCCCOc3c(OC)cc(Cc4cnc(N)nc4N)cc3OC)CC(=O)O)CC(=O)O)CC(=O)O)cc2[nH]c1=O.

What is the InChIKey of 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-[[3-[2-[2-[2-[2-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxo-4-(trifluoromethyl)-1H-quinolin-7-yl]amino]-2-oxoethyl]amino]ethyl]amino]ethyl-[2-[carboxymethyl-[2-[2-[2-[2-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid?

The InChIKey is IENLJIFQMWDDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H109F3N18O24/c1-114-57-35-49(33-51-41-90-76(84)94-73(51)82)36-58(115-2)71(57)122-23-7-5-9-61(100)86-13-25-118-29-31-120-27-15-88-63(102)40-55-70(78(79,80)81)54-12-11-53(39-56(54)93-75(55)113)92-65(104)44-99(48-69(111)112)22-20-97(46-67(107)108)18-17-96(45-66(105)106)19-21-98(47-68(109)110)43-64(103)89-16-28-121-32-30-119-26-14-87-62(101)10-6-8-24-123-72-59(116-3)37-50(38-60(72)117-4)34-52-42-91-77(85)95-74(52)83/h11-12,35-39,41-42H,5-10,13-34,40,43-48H2,1-4H3,(H,86,100)(H,87,101)(H,88,102)(H,89,103)(H,92,104)(H,93,113)(H,105,106)(H,107,108)(H,109,110)(H,111,112)(H4,82,84,90,94)(H4,83,85,91,95).

What are the key properties of 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-[[3-[2-[2-[2-[2-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxo-4-(trifluoromethyl)-1H-quinolin-7-yl]amino]-2-oxoethyl]amino]ethyl]amino]ethyl-[2-[carboxymethyl-[2-[2-[2-[2-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid?

2-[2-[carboxymethyl-[2-[carboxymethyl-[2-[[3-[2-[2-[2-[2-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxo-4-(trifluoromethyl)-1H-quinolin-7-yl]amino]-2-oxoethyl]amino]ethyl]amino]ethyl-[2-[carboxymethyl-[2-[2-[2-[2-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid has a molecular weight of 1739.83 g/mol, XLogP of 0.73, 62 rotatable bonds, 14 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-[[3-[2-[2-[2-[2-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-2-oxo-4-(trifluoromethyl)-1H-quinolin-7-yl]amino]-2-oxoethyl]amino]ethyl]amino]ethyl-[2-[carboxymethyl-[2-[2-[2-[2-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid is sourced from PubChem (CID 177402423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).