tert-butyl N-[(1R)-2-[(2S)-2-[[4-[2-[3-(5-bromo-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C37H38BrN5O5 — CID 135975006

IUPACtert-butyl N-[(1R)-2-[(2S)-2-[[4-[2-[3-(5-bromo-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCn1cc(C#Cc2ccc(NC(=O)[C@@H]3CCCCN3C(=O)[C@H](NC(=O)OC(C)(C)C)c3ccccc3)cc2)c(-c2cc(Br)ccc2O)n1
InChIInChI=1S/C37H38BrN5O5/c1-37(2,3)48-36(47)40-33(25-10-6-5-7-11-25)35(46)43-21-9-8-12-30(43)34(45)39-28-18-14-24(15-19-28)13-16-26-23-42(4)41-32(26)29-22-27(38)17-20-31(29)44/h5-7,10-11,14-15,17-20,22-23,30,33,44H,8-9,12,21H2,1-4H3,(H,39,45)(H,40,47)/t30-,33+/m0/s1
InChIKeyIOQQZOCGQYHZOP-BZKUTMRRSA-N
MW712.65 g/mol
LogP6.54
Rot. Bonds6

About tert-butyl N-[(1R)-2-[(2S)-2-[[4-[2-[3-(5-bromo-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate

tert-butyl N-[(1R)-2-[(2S)-2-[[4-[2-[3-(5-bromo-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 135975006) has the molecular formula C37H38BrN5O5 and a molecular weight of 712.65 g/mol. Its IUPAC name is tert-butyl N-[(1R)-2-[(2S)-2-[[4-[2-[3-(5-bromo-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-2-[(2S)-2-[[4-[2-[3-(5-bromo-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate
PubChem CID135975006
Molecular FormulaC37H38BrN5O5
Molecular Weight712.65 g/mol
Exact Mass711.21
IUPAC Nametert-butyl N-[(1R)-2-[(2S)-2-[[4-[2-[3-(5-bromo-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCn1cc(C#Cc2ccc(NC(=O)[C@@H]3CCCCN3C(=O)[C@H](NC(=O)OC(C)(C)C)c3ccccc3)cc2)c(-c2cc(Br)ccc2O)n1
InChIInChI=1S/C37H38BrN5O5/c1-37(2,3)48-36(47)40-33(25-10-6-5-7-11-25)35(46)43-21-9-8-12-30(43)34(45)39-28-18-14-24(15-19-28)13-16-26-23-42(4)41-32(26)29-22-27(38)17-20-31(29)44/h5-7,10-11,14-15,17-20,22-23,30,33,44H,8-9,12,21H2,1-4H3,(H,39,45)(H,40,47)/t30-,33+/m0/s1
InChIKeyIOQQZOCGQYHZOP-BZKUTMRRSA-N
XLogP6.54
TPSA125.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.65
LogP ≤ 56.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-2-[(2S)-2-[[4-[2-[3-(5-bromo-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-2-[(2S)-2-[[4-[2-[3-(5-bromo-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 135975006) is tert-butyl N-[(1R)-2-[(2S)-2-[[4-[2-[3-(5-bromo-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-2-[(2S)-2-[[4-[2-[3-(5-bromo-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-2-[(2S)-2-[[4-[2-[3-(5-bromo-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate is Cn1cc(C#Cc2ccc(NC(=O)[C@@H]3CCCCN3C(=O)[C@H](NC(=O)OC(C)(C)C)c3ccccc3)cc2)c(-c2cc(Br)ccc2O)n1.
What is the InChIKey of tert-butyl N-[(1R)-2-[(2S)-2-[[4-[2-[3-(5-bromo-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is IOQQZOCGQYHZOP-BZKUTMRRSA-N. The full InChI is InChI=1S/C37H38BrN5O5/c1-37(2,3)48-36(47)40-33(25-10-6-5-7-11-25)35(46)43-21-9-8-12-30(43)34(45)39-28-18-14-24(15-19-28)13-16-26-23-42(4)41-32(26)29-22-27(38)17-20-31(29)44/h5-7,10-11,14-15,17-20,22-23,30,33,44H,8-9,12,21H2,1-4H3,(H,39,45)(H,40,47)/t30-,33+/m0/s1.
What are the key properties of tert-butyl N-[(1R)-2-[(2S)-2-[[4-[2-[3-(5-bromo-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
tert-butyl N-[(1R)-2-[(2S)-2-[[4-[2-[3-(5-bromo-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 712.65 g/mol, XLogP of 6.54, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-2-[(2S)-2-[[4-[2-[3-(5-bromo-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 135975006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).