benzyl N-[2-[2-[[3-acetamido-5-(1-ethylpyrazol-4-yl)pyridine-2-carbonyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate

C47H49FN10O8 — CID 177119046

IUPACbenzyl N-[2-[2-[[3-acetamido-5-(1-ethylpyrazol-4-yl)pyridine-2-carbonyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate
SMILESCCn1cc(-c2cnc(C(=O)NCCOCCN(CC(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)C(=O)OCc3ccccc3)c(NC(C)=O)c2)cn1
InChIInChI=1S/C47H49FN10O8/c1-3-58-28-35(27-51-58)34-25-41(52-31(2)59)43(50-26-34)45(62)49-15-21-65-22-20-57(47(64)66-30-32-9-5-4-6-10-32)29-42(60)55-16-18-56(19-17-55)46(63)38-23-33(13-14-39(38)48)24-40-36-11-7-8-12-37(36)44(61)54-53-40/h4-14,23,25-28H,3,15-22,24,29-30H2,1-2H3,(H,49,62)(H,52,59)(H,54,61)
InChIKeyBXXBJHIRZIWYMI-UHFFFAOYSA-N
MW900.97 g/mol
LogP4.26
Rot. Bonds17

About benzyl N-[2-[2-[[3-acetamido-5-(1-ethylpyrazol-4-yl)pyridine-2-carbonyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate

benzyl N-[2-[2-[[3-acetamido-5-(1-ethylpyrazol-4-yl)pyridine-2-carbonyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate (PubChem CID 177119046) has the molecular formula C47H49FN10O8 and a molecular weight of 900.97 g/mol. Its IUPAC name is benzyl N-[2-[2-[[3-acetamido-5-(1-ethylpyrazol-4-yl)pyridine-2-carbonyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[2-[[3-acetamido-5-(1-ethylpyrazol-4-yl)pyridine-2-carbonyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate
PubChem CID177119046
Molecular FormulaC47H49FN10O8
Molecular Weight900.97 g/mol
Exact Mass900.37
IUPAC Namebenzyl N-[2-[2-[[3-acetamido-5-(1-ethylpyrazol-4-yl)pyridine-2-carbonyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate
SMILESCCn1cc(-c2cnc(C(=O)NCCOCCN(CC(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)C(=O)OCc3ccccc3)c(NC(C)=O)c2)cn1
InChIInChI=1S/C47H49FN10O8/c1-3-58-28-35(27-51-58)34-25-41(52-31(2)59)43(50-26-34)45(62)49-15-21-65-22-20-57(47(64)66-30-32-9-5-4-6-10-32)29-42(60)55-16-18-56(19-17-55)46(63)38-23-33(13-14-39(38)48)24-40-36-11-7-8-12-37(36)44(61)54-53-40/h4-14,23,25-28H,3,15-22,24,29-30H2,1-2H3,(H,49,62)(H,52,59)(H,54,61)
InChIKeyBXXBJHIRZIWYMI-UHFFFAOYSA-N
XLogP4.26
TPSA214.05 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.97
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze benzyl N-[2-[2-[[3-acetamido-5-(1-ethylpyrazol-4-yl)pyridine-2-carbonyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[2-[[3-acetamido-5-(1-ethylpyrazol-4-yl)pyridine-2-carbonyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of benzyl N-[2-[2-[[3-acetamido-5-(1-ethylpyrazol-4-yl)pyridine-2-carbonyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate (CID 177119046) is benzyl N-[2-[2-[[3-acetamido-5-(1-ethylpyrazol-4-yl)pyridine-2-carbonyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[2-[[3-acetamido-5-(1-ethylpyrazol-4-yl)pyridine-2-carbonyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for benzyl N-[2-[2-[[3-acetamido-5-(1-ethylpyrazol-4-yl)pyridine-2-carbonyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate is CCn1cc(-c2cnc(C(=O)NCCOCCN(CC(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)C(=O)OCc3ccccc3)c(NC(C)=O)c2)cn1.
What is the InChIKey of benzyl N-[2-[2-[[3-acetamido-5-(1-ethylpyrazol-4-yl)pyridine-2-carbonyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is BXXBJHIRZIWYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H49FN10O8/c1-3-58-28-35(27-51-58)34-25-41(52-31(2)59)43(50-26-34)45(62)49-15-21-65-22-20-57(47(64)66-30-32-9-5-4-6-10-32)29-42(60)55-16-18-56(19-17-55)46(63)38-23-33(13-14-39(38)48)24-40-36-11-7-8-12-37(36)44(61)54-53-40/h4-14,23,25-28H,3,15-22,24,29-30H2,1-2H3,(H,49,62)(H,52,59)(H,54,61).
What are the key properties of benzyl N-[2-[2-[[3-acetamido-5-(1-ethylpyrazol-4-yl)pyridine-2-carbonyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate?
benzyl N-[2-[2-[[3-acetamido-5-(1-ethylpyrazol-4-yl)pyridine-2-carbonyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 900.97 g/mol, XLogP of 4.26, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[2-[[3-acetamido-5-(1-ethylpyrazol-4-yl)pyridine-2-carbonyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 177119046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).