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

C53H77N11O15 — CID 89012207

IUPAC2-[[3-[carboxymethyl-[1-[carboxymethyl-[2-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]-2-methylpropan-2-yl]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)C(C)(C)CN(CC(=O)O)CC(=O)Nc1ccc2c(C)cc(=O)[nH]c2c1
InChIInChI=1S/C53H77N11O15/c1-34-20-43(66)60-39-24-37(11-12-38(34)39)59-45(68)27-63(29-47(71)72)33-53(4,5)64(30-48(73)74)32-52(2,3)31-62(28-46(69)70)26-44(67)57-14-17-78-19-18-77-16-13-56-42(65)10-8-9-15-79-49-40(75-6)22-35(23-41(49)76-7)21-36-25-58-51(55)61-50(36)54/h11-12,20,22-25H,8-10,13-19,21,26-33H2,1-7H3,(H,56,65)(H,57,67)(H,59,68)(H,60,66)(H,69,70)(H,71,72)(H,73,74)(H4,54,55,58,61)
InChIKeyPBEJHLNVLSLERU-UHFFFAOYSA-N
MW1108.26 g/mol
LogP1.82
Rot. Bonds37

About 2-[[3-[carboxymethyl-[1-[carboxymethyl-[2-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]-2-methylpropan-2-yl]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-[1-[carboxymethyl-[2-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]-2-methylpropan-2-yl]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 89012207) has the molecular formula C53H77N11O15 and a molecular weight of 1108.26 g/mol. Its IUPAC name is 2-[[3-[carboxymethyl-[1-[carboxymethyl-[2-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]-2-methylpropan-2-yl]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-[1-[carboxymethyl-[2-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]-2-methylpropan-2-yl]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 CID89012207
Molecular FormulaC53H77N11O15
Molecular Weight1108.26 g/mol
Exact Mass1107.56
IUPAC Name2-[[3-[carboxymethyl-[1-[carboxymethyl-[2-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]-2-methylpropan-2-yl]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)C(C)(C)CN(CC(=O)O)CC(=O)Nc1ccc2c(C)cc(=O)[nH]c2c1
InChIInChI=1S/C53H77N11O15/c1-34-20-43(66)60-39-24-37(11-12-38(34)39)59-45(68)27-63(29-47(71)72)33-53(4,5)64(30-48(73)74)32-52(2,3)31-62(28-46(69)70)26-44(67)57-14-17-78-19-18-77-16-13-56-42(65)10-8-9-15-79-49-40(75-6)22-35(23-41(49)76-7)21-36-25-58-51(55)61-50(36)54/h11-12,20,22-25H,8-10,13-19,21,26-33H2,1-7H3,(H,56,65)(H,57,67)(H,59,68)(H,60,66)(H,69,70)(H,71,72)(H,73,74)(H4,54,55,58,61)
InChIKeyPBEJHLNVLSLERU-UHFFFAOYSA-N
XLogP1.82
TPSA365.75 Ų
H-Bond Donors9
H-Bond Acceptors19
Rotatable Bonds37
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001108.26
LogP ≤ 51.82
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-[1-[carboxymethyl-[2-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]-2-methylpropan-2-yl]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-[1-[carboxymethyl-[2-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]-2-methylpropan-2-yl]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-[1-[carboxymethyl-[2-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]-2-methylpropan-2-yl]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 89012207) is 2-[[3-[carboxymethyl-[1-[carboxymethyl-[2-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]-2-methylpropan-2-yl]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-[1-[carboxymethyl-[2-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]-2-methylpropan-2-yl]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-[1-[carboxymethyl-[2-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]-2-methylpropan-2-yl]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)C(C)(C)CN(CC(=O)O)CC(=O)Nc1ccc2c(C)cc(=O)[nH]c2c1.
What is the InChIKey of 2-[[3-[carboxymethyl-[1-[carboxymethyl-[2-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]-2-methylpropan-2-yl]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 PBEJHLNVLSLERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H77N11O15/c1-34-20-43(66)60-39-24-37(11-12-38(34)39)59-45(68)27-63(29-47(71)72)33-53(4,5)64(30-48(73)74)32-52(2,3)31-62(28-46(69)70)26-44(67)57-14-17-78-19-18-77-16-13-56-42(65)10-8-9-15-79-49-40(75-6)22-35(23-41(49)76-7)21-36-25-58-51(55)61-50(36)54/h11-12,20,22-25H,8-10,13-19,21,26-33H2,1-7H3,(H,56,65)(H,57,67)(H,59,68)(H,60,66)(H,69,70)(H,71,72)(H,73,74)(H4,54,55,58,61).
What are the key properties of 2-[[3-[carboxymethyl-[1-[carboxymethyl-[2-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]-2-methylpropan-2-yl]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-[1-[carboxymethyl-[2-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]-2-methylpropan-2-yl]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 1108.26 g/mol, XLogP of 1.82, 37 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[carboxymethyl-[1-[carboxymethyl-[2-[(4-methyl-2-oxo-1H-quinolin-7-yl)amino]-2-oxoethyl]amino]-2-methylpropan-2-yl]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 89012207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).