5-(3-ethylphenyl)-2-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-phenylmethoxycarbonylamino]ethoxy]ethylcarbamoyl]pyridine-3-carboxylic acid

C49H48FN7O9 — CID 177119187

IUPAC5-(3-ethylphenyl)-2-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-phenylmethoxycarbonylamino]ethoxy]ethylcarbamoyl]pyridine-3-carboxylic acid
SMILESCCc1cccc(-c2cnc(C(=O)NCCOCCN(CC(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)C(=O)OCc3ccccc3)c(C(=O)O)c2)c1
InChIInChI=1S/C49H48FN7O9/c1-2-32-11-8-12-35(25-32)36-28-40(48(62)63)44(52-29-36)46(60)51-17-23-65-24-22-57(49(64)66-31-33-9-4-3-5-10-33)30-43(58)55-18-20-56(21-19-55)47(61)39-26-34(15-16-41(39)50)27-42-37-13-6-7-14-38(37)45(59)54-53-42/h3-16,25-26,28-29H,2,17-24,27,30-31H2,1H3,(H,51,60)(H,54,59)(H,62,63)
InChIKeyRGLJEGPBKJNCLH-UHFFFAOYSA-N
MW897.96 g/mol
LogP5.35
Rot. Bonds17

About 5-(3-ethylphenyl)-2-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-phenylmethoxycarbonylamino]ethoxy]ethylcarbamoyl]pyridine-3-carboxylic acid

5-(3-ethylphenyl)-2-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-phenylmethoxycarbonylamino]ethoxy]ethylcarbamoyl]pyridine-3-carboxylic acid (PubChem CID 177119187) has the molecular formula C49H48FN7O9 and a molecular weight of 897.96 g/mol. Its IUPAC name is 5-(3-ethylphenyl)-2-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-phenylmethoxycarbonylamino]ethoxy]ethylcarbamoyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-(3-ethylphenyl)-2-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-phenylmethoxycarbonylamino]ethoxy]ethylcarbamoyl]pyridine-3-carboxylic acid
PubChem CID177119187
Molecular FormulaC49H48FN7O9
Molecular Weight897.96 g/mol
Exact Mass897.35
IUPAC Name5-(3-ethylphenyl)-2-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-phenylmethoxycarbonylamino]ethoxy]ethylcarbamoyl]pyridine-3-carboxylic acid
SMILESCCc1cccc(-c2cnc(C(=O)NCCOCCN(CC(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)C(=O)OCc3ccccc3)c(C(=O)O)c2)c1
InChIInChI=1S/C49H48FN7O9/c1-2-32-11-8-12-35(25-32)36-28-40(48(62)63)44(52-29-36)46(60)51-17-23-65-24-22-57(49(64)66-31-33-9-4-3-5-10-33)30-43(58)55-18-20-56(21-19-55)47(61)39-26-34(15-16-41(39)50)27-42-37-13-6-7-14-38(37)45(59)54-53-42/h3-16,25-26,28-29H,2,17-24,27,30-31H2,1H3,(H,51,60)(H,54,59)(H,62,63)
InChIKeyRGLJEGPBKJNCLH-UHFFFAOYSA-N
XLogP5.35
TPSA204.43 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.96
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-(3-ethylphenyl)-2-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-phenylmethoxycarbonylamino]ethoxy]ethylcarbamoyl]pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(3-ethylphenyl)-2-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-phenylmethoxycarbonylamino]ethoxy]ethylcarbamoyl]pyridine-3-carboxylic acid?
The IUPAC name of 5-(3-ethylphenyl)-2-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-phenylmethoxycarbonylamino]ethoxy]ethylcarbamoyl]pyridine-3-carboxylic acid (CID 177119187) is 5-(3-ethylphenyl)-2-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-phenylmethoxycarbonylamino]ethoxy]ethylcarbamoyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-(3-ethylphenyl)-2-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-phenylmethoxycarbonylamino]ethoxy]ethylcarbamoyl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-(3-ethylphenyl)-2-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-phenylmethoxycarbonylamino]ethoxy]ethylcarbamoyl]pyridine-3-carboxylic acid is CCc1cccc(-c2cnc(C(=O)NCCOCCN(CC(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)C(=O)OCc3ccccc3)c(C(=O)O)c2)c1.
What is the InChIKey of 5-(3-ethylphenyl)-2-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-phenylmethoxycarbonylamino]ethoxy]ethylcarbamoyl]pyridine-3-carboxylic acid?
The InChIKey is RGLJEGPBKJNCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H48FN7O9/c1-2-32-11-8-12-35(25-32)36-28-40(48(62)63)44(52-29-36)46(60)51-17-23-65-24-22-57(49(64)66-31-33-9-4-3-5-10-33)30-43(58)55-18-20-56(21-19-55)47(61)39-26-34(15-16-41(39)50)27-42-37-13-6-7-14-38(37)45(59)54-53-42/h3-16,25-26,28-29H,2,17-24,27,30-31H2,1H3,(H,51,60)(H,54,59)(H,62,63).
What are the key properties of 5-(3-ethylphenyl)-2-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-phenylmethoxycarbonylamino]ethoxy]ethylcarbamoyl]pyridine-3-carboxylic acid?
5-(3-ethylphenyl)-2-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-phenylmethoxycarbonylamino]ethoxy]ethylcarbamoyl]pyridine-3-carboxylic acid has a molecular weight of 897.96 g/mol, XLogP of 5.35, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethylphenyl)-2-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]-phenylmethoxycarbonylamino]ethoxy]ethylcarbamoyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 177119187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).