3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[4-[(2,5-dimethoxyphenyl)methyl-methylcarbamoyl]-4-formamidopiperidin-1-yl]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

C49H80N6O19 — CID 142619609

IUPAC3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[4-[(2,5-dimethoxyphenyl)methyl-methylcarbamoyl]-4-formamidopiperidin-1-yl]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESCOc1ccc(OC)c(CN(C)C(=O)C2(NC=O)CCN(c3ncc(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O)cn3)CC2)c1
InChIInChI=1S/C49H80N6O19/c1-54(39-41-36-43(61-2)4-5-44(41)62-3)47(60)49(53-40-56)7-10-55(11-8-49)48-51-37-42(38-52-48)46(59)50-9-13-64-15-17-66-19-21-68-23-25-70-27-29-72-31-33-74-35-34-73-32-30-71-28-26-69-24-22-67-20-18-65-16-14-63-12-6-45(57)58/h4-5,36-38,40H,6-35,39H2,1-3H3,(H,50,59)(H,53,56)(H,57,58)
InChIKeySSFACNSJOYVEBR-UHFFFAOYSA-N
MW1057.20 g/mol
LogP0.64
Rot. Bonds48

About 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[4-[(2,5-dimethoxyphenyl)methyl-methylcarbamoyl]-4-formamidopiperidin-1-yl]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[4-[(2,5-dimethoxyphenyl)methyl-methylcarbamoyl]-4-formamidopiperidin-1-yl]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 142619609) has the molecular formula C49H80N6O19 and a molecular weight of 1057.20 g/mol. Its IUPAC name is 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[4-[(2,5-dimethoxyphenyl)methyl-methylcarbamoyl]-4-formamidopiperidin-1-yl]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[4-[(2,5-dimethoxyphenyl)methyl-methylcarbamoyl]-4-formamidopiperidin-1-yl]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
PubChem CID142619609
Molecular FormulaC49H80N6O19
Molecular Weight1057.20 g/mol
Exact Mass1056.55
IUPAC Name3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[4-[(2,5-dimethoxyphenyl)methyl-methylcarbamoyl]-4-formamidopiperidin-1-yl]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESCOc1ccc(OC)c(CN(C)C(=O)C2(NC=O)CCN(c3ncc(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O)cn3)CC2)c1
InChIInChI=1S/C49H80N6O19/c1-54(39-41-36-43(61-2)4-5-44(41)62-3)47(60)49(53-40-56)7-10-55(11-8-49)48-51-37-42(38-52-48)46(59)50-9-13-64-15-17-66-19-21-68-23-25-70-27-29-72-31-33-74-35-34-73-32-30-71-28-26-69-24-22-67-20-18-65-16-14-63-12-6-45(57)58/h4-5,36-38,40H,6-35,39H2,1-3H3,(H,50,59)(H,53,56)(H,57,58)
InChIKeySSFACNSJOYVEBR-UHFFFAOYSA-N
XLogP0.64
TPSA274.05 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds48
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001057.20
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[4-[(2,5-dimethoxyphenyl)methyl-methylcarbamoyl]-4-formamidopiperidin-1-yl]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid with MolForge

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Related Compounds

N-[(2,5-dimethoxyphenyl)methyl]-2-pyrrolidin-1-ylpyrimidine-5-carboxamide
CID 20959370
N-(2,5-dimethoxyphenyl)-2-piperidin-1-ylpyrimidine-5-carboxamide
CID 109250215
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-piperidin-1-ylpyrimidine-5-carboxamide
CID 109250135
2-(4-acetylpiperazin-1-yl)-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-5-carboxamide
CID 109254777
3-[2-[(3-methoxybenzoyl)amino]ethoxy]propanoic acid
CID 112739190
3-[2-[2-[2-[2-[2-[2-[2-[2-[[6-[tert-butyl-(carboxyamino)amino]pyridine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 118560108
2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-5-carboxamide
CID 109260452
N-(3-methoxypropyl)-2-piperidin-1-ylpyrimidine-5-carboxamide
CID 109250092
3-[2-[[3-(2,4-dioxo-1,3-diazinan-1-yl)-4-methoxybenzoyl]amino]ethoxy]propanoic acid
CID 171800273
methyl 3-[2-[[2-[4-(5-azidopyrimidin-2-yl)piperazin-1-yl]pyrimidine-5-carbonyl]amino]ethoxy]propanoate
CID 135373122
5-[2-(2,5-dimethoxyphenyl)ethylcarbamoyl]pyrazine-2-carboxylic acid
CID 120685272
N-[(2,5-dimethoxyphenyl)methyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 138994491

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[4-[(2,5-dimethoxyphenyl)methyl-methylcarbamoyl]-4-formamidopiperidin-1-yl]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[4-[(2,5-dimethoxyphenyl)methyl-methylcarbamoyl]-4-formamidopiperidin-1-yl]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (CID 142619609) is 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[4-[(2,5-dimethoxyphenyl)methyl-methylcarbamoyl]-4-formamidopiperidin-1-yl]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[4-[(2,5-dimethoxyphenyl)methyl-methylcarbamoyl]-4-formamidopiperidin-1-yl]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[4-[(2,5-dimethoxyphenyl)methyl-methylcarbamoyl]-4-formamidopiperidin-1-yl]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is COc1ccc(OC)c(CN(C)C(=O)C2(NC=O)CCN(c3ncc(C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O)cn3)CC2)c1.
What is the InChIKey of 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[4-[(2,5-dimethoxyphenyl)methyl-methylcarbamoyl]-4-formamidopiperidin-1-yl]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The InChIKey is SSFACNSJOYVEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H80N6O19/c1-54(39-41-36-43(61-2)4-5-44(41)62-3)47(60)49(53-40-56)7-10-55(11-8-49)48-51-37-42(38-52-48)46(59)50-9-13-64-15-17-66-19-21-68-23-25-70-27-29-72-31-33-74-35-34-73-32-30-71-28-26-69-24-22-67-20-18-65-16-14-63-12-6-45(57)58/h4-5,36-38,40H,6-35,39H2,1-3H3,(H,50,59)(H,53,56)(H,57,58).
What are the key properties of 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[4-[(2,5-dimethoxyphenyl)methyl-methylcarbamoyl]-4-formamidopiperidin-1-yl]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[4-[(2,5-dimethoxyphenyl)methyl-methylcarbamoyl]-4-formamidopiperidin-1-yl]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 1057.20 g/mol, XLogP of 0.64, 48 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[4-[(2,5-dimethoxyphenyl)methyl-methylcarbamoyl]-4-formamidopiperidin-1-yl]pyrimidine-5-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 142619609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).