benzyl N-[2-[2-[[3-amino-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

C45H47FN10O7 — CID 177118806

IUPACbenzyl N-[2-[2-[[3-amino-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(N)c2)cn1
InChIInChI=1S/C45H47FN10O7/c1-2-56-27-33(26-50-56)32-24-38(47)41(49-25-32)43(59)48-14-20-62-21-19-55(45(61)63-29-30-8-4-3-5-9-30)28-40(57)53-15-17-54(18-16-53)44(60)36-22-31(12-13-37(36)46)23-39-34-10-6-7-11-35(34)42(58)52-51-39/h3-13,22,24-27H,2,14-21,23,28-29,47H2,1H3,(H,48,59)(H,52,58)
InChIKeyLSZHPRUCDZOZCM-UHFFFAOYSA-N
MW858.93 g/mol
LogP3.88
Rot. Bonds16

About benzyl N-[2-[2-[[3-amino-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-amino-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 177118806) has the molecular formula C45H47FN10O7 and a molecular weight of 858.93 g/mol. Its IUPAC name is benzyl N-[2-[2-[[3-amino-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-amino-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 CID177118806
Molecular FormulaC45H47FN10O7
Molecular Weight858.93 g/mol
Exact Mass858.36
IUPAC Namebenzyl N-[2-[2-[[3-amino-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(N)c2)cn1
InChIInChI=1S/C45H47FN10O7/c1-2-56-27-33(26-50-56)32-24-38(47)41(49-25-32)43(59)48-14-20-62-21-19-55(45(61)63-29-30-8-4-3-5-9-30)28-40(57)53-15-17-54(18-16-53)44(60)36-22-31(12-13-37(36)46)23-39-34-10-6-7-11-35(34)42(58)52-51-39/h3-13,22,24-27H,2,14-21,23,28-29,47H2,1H3,(H,48,59)(H,52,58)
InChIKeyLSZHPRUCDZOZCM-UHFFFAOYSA-N
XLogP3.88
TPSA210.97 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.93
LogP ≤ 53.88
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-amino-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-amino-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-amino-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 177118806) is benzyl N-[2-[2-[[3-amino-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-amino-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-amino-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(N)c2)cn1.
What is the InChIKey of benzyl N-[2-[2-[[3-amino-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 LSZHPRUCDZOZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H47FN10O7/c1-2-56-27-33(26-50-56)32-24-38(47)41(49-25-32)43(59)48-14-20-62-21-19-55(45(61)63-29-30-8-4-3-5-9-30)28-40(57)53-15-17-54(18-16-53)44(60)36-22-31(12-13-37(36)46)23-39-34-10-6-7-11-35(34)42(58)52-51-39/h3-13,22,24-27H,2,14-21,23,28-29,47H2,1H3,(H,48,59)(H,52,58).
What are the key properties of benzyl N-[2-[2-[[3-amino-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-amino-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 858.93 g/mol, XLogP of 3.88, 16 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-amino-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 177118806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).