2-[[3-[carboxymethyl-[3-[carboxymethyl-[2-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]-2,2-dimethylpropyl]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

C54H79N11O15 — CID 90894668

IUPAC2-[[3-[carboxymethyl-[3-[carboxymethyl-[2-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]-2,2-dimethylpropyl]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
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCCC(=O)NCCOCCOCCNC(=O)CN(CC(=O)O)CC(C)(C)CN(CC(=O)O)CC(C)(C)CN(CC(=O)O)CC(=O)Nc1ccc2c(C)cc(=O)[nH]c2c1
InChIInChI=1S/C54H79N11O15/c1-35-20-44(67)61-40-24-38(11-12-39(35)40)60-46(69)27-64(29-48(72)73)32-54(4,5)34-65(30-49(74)75)33-53(2,3)31-63(28-47(70)71)26-45(68)58-14-17-79-19-18-78-16-13-57-43(66)10-8-9-15-80-50-41(76-6)22-36(23-42(50)77-7)21-37-25-59-52(56)62-51(37)55/h11-12,20,22-25H,8-10,13-19,21,26-34H2,1-7H3,(H,57,66)(H,58,68)(H,60,69)(H,61,67)(H,70,71)(H,72,73)(H,74,75)(H4,55,56,59,62)
InChIKeyMOGBNIYIYRILMU-UHFFFAOYSA-N
MW1122.29 g/mol
LogP2.06
Rot. Bonds38

About 2-[[3-[carboxymethyl-[3-[carboxymethyl-[2-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]-2,2-dimethylpropyl]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-[3-[carboxymethyl-[2-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]-2,2-dimethylpropyl]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 90894668) has the molecular formula C54H79N11O15 and a molecular weight of 1122.29 g/mol. Its IUPAC name is 2-[[3-[carboxymethyl-[3-[carboxymethyl-[2-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]-2,2-dimethylpropyl]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 Name2-[[3-[carboxymethyl-[3-[carboxymethyl-[2-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]-2,2-dimethylpropyl]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 CID90894668
Molecular FormulaC54H79N11O15
Molecular Weight1122.29 g/mol
Exact Mass1121.58
IUPAC Name2-[[3-[carboxymethyl-[3-[carboxymethyl-[2-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]-2,2-dimethylpropyl]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
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCCC(=O)NCCOCCOCCNC(=O)CN(CC(=O)O)CC(C)(C)CN(CC(=O)O)CC(C)(C)CN(CC(=O)O)CC(=O)Nc1ccc2c(C)cc(=O)[nH]c2c1
InChIInChI=1S/C54H79N11O15/c1-35-20-44(67)61-40-24-38(11-12-39(35)40)60-46(69)27-64(29-48(72)73)32-54(4,5)34-65(30-49(74)75)33-53(2,3)31-63(28-47(70)71)26-45(68)58-14-17-79-19-18-78-16-13-57-43(66)10-8-9-15-80-50-41(76-6)22-36(23-42(50)77-7)21-37-25-59-52(56)62-51(37)55/h11-12,20,22-25H,8-10,13-19,21,26-34H2,1-7H3,(H,57,66)(H,58,68)(H,60,69)(H,61,67)(H,70,71)(H,72,73)(H,74,75)(H4,55,56,59,62)
InChIKeyMOGBNIYIYRILMU-UHFFFAOYSA-N
XLogP2.06
TPSA365.75 Ų
H-Bond Donors9
H-Bond Acceptors19
Rotatable Bonds38
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001122.29
LogP ≤ 52.06
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 2-[[3-[carboxymethyl-[3-[carboxymethyl-[2-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]-2,2-dimethylpropyl]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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[carboxymethyl-[3-[carboxymethyl-[2-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]-2,2-dimethylpropyl]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-[3-[carboxymethyl-[2-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]-2,2-dimethylpropyl]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 90894668) is 2-[[3-[carboxymethyl-[3-[carboxymethyl-[2-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]-2,2-dimethylpropyl]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-[3-[carboxymethyl-[2-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]-2,2-dimethylpropyl]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-[3-[carboxymethyl-[2-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]-2,2-dimethylpropyl]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 COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCCC(=O)NCCOCCOCCNC(=O)CN(CC(=O)O)CC(C)(C)CN(CC(=O)O)CC(C)(C)CN(CC(=O)O)CC(=O)Nc1ccc2c(C)cc(=O)[nH]c2c1.
What is the InChIKey of 2-[[3-[carboxymethyl-[3-[carboxymethyl-[2-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]-2,2-dimethylpropyl]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 MOGBNIYIYRILMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H79N11O15/c1-35-20-44(67)61-40-24-38(11-12-39(35)40)60-46(69)27-64(29-48(72)73)32-54(4,5)34-65(30-49(74)75)33-53(2,3)31-63(28-47(70)71)26-45(68)58-14-17-79-19-18-78-16-13-57-43(66)10-8-9-15-80-50-41(76-6)22-36(23-42(50)77-7)21-37-25-59-52(56)62-51(37)55/h11-12,20,22-25H,8-10,13-19,21,26-34H2,1-7H3,(H,57,66)(H,58,68)(H,60,69)(H,61,67)(H,70,71)(H,72,73)(H,74,75)(H4,55,56,59,62).
What are the key properties of 2-[[3-[carboxymethyl-[3-[carboxymethyl-[2-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]-2,2-dimethylpropyl]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-[3-[carboxymethyl-[2-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]-2,2-dimethylpropyl]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 1122.29 g/mol, XLogP of 2.06, 38 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[carboxymethyl-[3-[carboxymethyl-[2-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]-2,2-dimethylpropyl]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 90894668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).