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

C55H81N11O15 — CID 91196937

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

2-[[3-[carboxymethyl-[2-[[carboxymethyl-[2-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]methyl]-2-methylbutyl]amino]-2,2-dimethylpropyl]-[2-[2-[2-[2-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetic acid (PubChem CID 91196937) has the molecular formula C55H81N11O15 and a molecular weight of 1136.31 g/mol. Its IUPAC name is 2-[[3-[carboxymethyl-[2-[[carboxymethyl-[2-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]methyl]-2-methylbutyl]amino]-2,2-dimethylpropyl]-[2-[2-[2-[2-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[3-[carboxymethyl-[2-[[carboxymethyl-[2-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]methyl]-2-methylbutyl]amino]-2,2-dimethylpropyl]-[2-[2-[2-[2-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetic acid
• PubChem CID: 91196937
• Molecular Formula: C55H81N11O15
• Molecular Weight: 1136.31 g/mol
• Exact Mass: 1135.59
• IUPAC Name: 2-[[3-[carboxymethyl-[2-[[carboxymethyl-[2-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]methyl]-2-methylbutyl]amino]-2,2-dimethylpropyl]-[2-[2-[2-[2-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetic acid
• SMILES: CCC(C)(CN(CC(=O)O)CC(=O)Nc1ccc2c(C)cc(=O)[nH]c2c1)CN(CC(=O)O)CC(C)(C)CN(CC(=O)O)CC(=O)NCCOCCOCCNC(=O)CCCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC
• InChI: InChI=1S/C55H81N11O15/c1-8-55(5,34-65(30-49(73)74)28-47(70)61-39-12-13-40-36(2)21-45(68)62-41(40)25-39)35-66(31-50(75)76)33-54(3,4)32-64(29-48(71)72)27-46(69)59-15-18-80-20-19-79-17-14-58-44(67)11-9-10-16-81-51-42(77-6)23-37(24-43(51)78-7)22-38-26-60-53(57)63-52(38)56/h12-13,21,23-26H,8-11,14-20,22,27-35H2,1-7H3,(H,58,67)(H,59,69)(H,61,70)(H,62,68)(H,71,72)(H,73,74)(H,75,76)(H4,56,57,60,63)
• InChIKey: QBBPUFQSVOODFM-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 365.75 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 39
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1136.31
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[3-[carboxymethyl-[2-[[carboxymethyl-[2-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]methyl]-2-methylbutyl]amino]-2,2-dimethylpropyl]-[2-[2-[2-[2-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetic acid (CID 91196937) is 2-[[3-[carboxymethyl-[2-[[carboxymethyl-[2-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]methyl]-2-methylbutyl]amino]-2,2-dimethylpropyl]-[2-[2-[2-[2-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetic acid.

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

The canonical SMILES for 2-[[3-[carboxymethyl-[2-[[carboxymethyl-[2-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]methyl]-2-methylbutyl]amino]-2,2-dimethylpropyl]-[2-[2-[2-[2-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetic acid is CCC(C)(CN(CC(=O)O)CC(=O)Nc1ccc2c(C)cc(=O)[nH]c2c1)CN(CC(=O)O)CC(C)(C)CN(CC(=O)O)CC(=O)NCCOCCOCCNC(=O)CCCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC.

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

The InChIKey is QBBPUFQSVOODFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H81N11O15/c1-8-55(5,34-65(30-49(73)74)28-47(70)61-39-12-13-40-36(2)21-45(68)62-41(40)25-39)35-66(31-50(75)76)33-54(3,4)32-64(29-48(71)72)27-46(69)59-15-18-80-20-19-79-17-14-58-44(67)11-9-10-16-81-51-42(77-6)23-37(24-43(51)78-7)22-38-26-60-53(57)63-52(38)56/h12-13,21,23-26H,8-11,14-20,22,27-35H2,1-7H3,(H,58,67)(H,59,69)(H,61,70)(H,62,68)(H,71,72)(H,73,74)(H,75,76)(H4,56,57,60,63).

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

2-[[3-[carboxymethyl-[2-[[carboxymethyl-[2-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]methyl]-2-methylbutyl]amino]-2,2-dimethylpropyl]-[2-[2-[2-[2-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetic acid has a molecular weight of 1136.31 g/mol, XLogP of 2.45, 39 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[carboxymethyl-[2-[[carboxymethyl-[2-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]methyl]-2-methylbutyl]amino]-2,2-dimethylpropyl]-[2-[2-[2-[2-[5-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]pentanoylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]acetic acid is sourced from PubChem (CID 91196937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).