tert-butyl N-[2-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethylcarbamoyl]-5-[3-(oxetan-3-yl)phenyl]-3-pyridinyl]carbamate

C46H51FN8O8 — CID 176582101

IUPACtert-butyl N-[2-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethylcarbamoyl]-5-[3-(oxetan-3-yl)phenyl]-3-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(-c2cccc(C3COC3)c2)cnc1C(=O)NCCOCCNCC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIInChI=1S/C46H51FN8O8/c1-46(2,3)63-45(60)51-39-24-32(30-7-6-8-31(23-30)33-27-62-28-33)25-50-41(39)43(58)49-14-20-61-19-13-48-26-40(56)54-15-17-55(18-16-54)44(59)36-21-29(11-12-37(36)47)22-38-34-9-4-5-10-35(34)42(57)53-52-38/h4-12,21,23-25,33,48H,13-20,22,26-28H2,1-3H3,(H,49,58)(H,51,60)(H,53,57)
InChIKeyFRJYNUKCJWMABU-UHFFFAOYSA-N
MW862.96 g/mol
LogP4.50
Rot. Bonds15

About tert-butyl N-[2-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethylcarbamoyl]-5-[3-(oxetan-3-yl)phenyl]-3-pyridinyl]carbamate

tert-butyl N-[2-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethylcarbamoyl]-5-[3-(oxetan-3-yl)phenyl]-3-pyridinyl]carbamate (PubChem CID 176582101) has the molecular formula C46H51FN8O8 and a molecular weight of 862.96 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethylcarbamoyl]-5-[3-(oxetan-3-yl)phenyl]-3-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethylcarbamoyl]-5-[3-(oxetan-3-yl)phenyl]-3-pyridinyl]carbamate
PubChem CID176582101
Molecular FormulaC46H51FN8O8
Molecular Weight862.96 g/mol
Exact Mass862.38
IUPAC Nametert-butyl N-[2-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethylcarbamoyl]-5-[3-(oxetan-3-yl)phenyl]-3-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(-c2cccc(C3COC3)c2)cnc1C(=O)NCCOCCNCC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIInChI=1S/C46H51FN8O8/c1-46(2,3)63-45(60)51-39-24-32(30-7-6-8-31(23-30)33-27-62-28-33)25-50-41(39)43(58)49-14-20-61-19-13-48-26-40(56)54-15-17-55(18-16-54)44(59)36-21-29(11-12-37(36)47)22-38-34-9-4-5-10-35(34)42(57)53-52-38/h4-12,21,23-25,33,48H,13-20,22,26-28H2,1-3H3,(H,49,58)(H,51,60)(H,53,57)
InChIKeyFRJYNUKCJWMABU-UHFFFAOYSA-N
XLogP4.50
TPSA197.18 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.96
LogP ≤ 54.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethylcarbamoyl]-5-[3-(oxetan-3-yl)phenyl]-3-pyridinyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethylcarbamoyl]-5-[3-(oxetan-3-yl)phenyl]-3-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethylcarbamoyl]-5-[3-(oxetan-3-yl)phenyl]-3-pyridinyl]carbamate (CID 176582101) is tert-butyl N-[2-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethylcarbamoyl]-5-[3-(oxetan-3-yl)phenyl]-3-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethylcarbamoyl]-5-[3-(oxetan-3-yl)phenyl]-3-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethylcarbamoyl]-5-[3-(oxetan-3-yl)phenyl]-3-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1cc(-c2cccc(C3COC3)c2)cnc1C(=O)NCCOCCNCC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1.
What is the InChIKey of tert-butyl N-[2-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethylcarbamoyl]-5-[3-(oxetan-3-yl)phenyl]-3-pyridinyl]carbamate?
The InChIKey is FRJYNUKCJWMABU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H51FN8O8/c1-46(2,3)63-45(60)51-39-24-32(30-7-6-8-31(23-30)33-27-62-28-33)25-50-41(39)43(58)49-14-20-61-19-13-48-26-40(56)54-15-17-55(18-16-54)44(59)36-21-29(11-12-37(36)47)22-38-34-9-4-5-10-35(34)42(57)53-52-38/h4-12,21,23-25,33,48H,13-20,22,26-28H2,1-3H3,(H,49,58)(H,51,60)(H,53,57).
What are the key properties of tert-butyl N-[2-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethylcarbamoyl]-5-[3-(oxetan-3-yl)phenyl]-3-pyridinyl]carbamate?
tert-butyl N-[2-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethylcarbamoyl]-5-[3-(oxetan-3-yl)phenyl]-3-pyridinyl]carbamate has a molecular weight of 862.96 g/mol, XLogP of 4.50, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[2-[[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]amino]ethoxy]ethylcarbamoyl]-5-[3-(oxetan-3-yl)phenyl]-3-pyridinyl]carbamate is sourced from PubChem (CID 176582101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).