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

C36H36ClN5O6 — CID 135956068

IUPACtert-butyl N-[(1R)-2-[(3S)-3-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]morpholin-4-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCn1cc(C#Cc2ccc(NC(=O)[C@@H]3COCCN3C(=O)[C@H](NC(=O)OC(C)(C)C)c3ccccc3)cc2)c(-c2cc(Cl)ccc2O)n1
InChIInChI=1S/C36H36ClN5O6/c1-36(2,3)48-35(46)39-32(24-8-6-5-7-9-24)34(45)42-18-19-47-22-29(42)33(44)38-27-15-11-23(12-16-27)10-13-25-21-41(4)40-31(25)28-20-26(37)14-17-30(28)43/h5-9,11-12,14-17,20-21,29,32,43H,18-19,22H2,1-4H3,(H,38,44)(H,39,46)/t29-,32+/m0/s1
InChIKeySVVZMBMESJVTNQ-BHDXBOSCSA-N
MW670.17 g/mol
LogP5.28
Rot. Bonds6

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

tert-butyl N-[(1R)-2-[(3S)-3-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]morpholin-4-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 135956068) has the molecular formula C36H36ClN5O6 and a molecular weight of 670.17 g/mol. Its IUPAC name is tert-butyl N-[(1R)-2-[(3S)-3-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]morpholin-4-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-2-[(3S)-3-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]morpholin-4-yl]-2-oxo-1-phenylethyl]carbamate
PubChem CID135956068
Molecular FormulaC36H36ClN5O6
Molecular Weight670.17 g/mol
Exact Mass669.24
IUPAC Nametert-butyl N-[(1R)-2-[(3S)-3-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]morpholin-4-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCn1cc(C#Cc2ccc(NC(=O)[C@@H]3COCCN3C(=O)[C@H](NC(=O)OC(C)(C)C)c3ccccc3)cc2)c(-c2cc(Cl)ccc2O)n1
InChIInChI=1S/C36H36ClN5O6/c1-36(2,3)48-35(46)39-32(24-8-6-5-7-9-24)34(45)42-18-19-47-22-29(42)33(44)38-27-15-11-23(12-16-27)10-13-25-21-41(4)40-31(25)28-20-26(37)14-17-30(28)43/h5-9,11-12,14-17,20-21,29,32,43H,18-19,22H2,1-4H3,(H,38,44)(H,39,46)/t29-,32+/m0/s1
InChIKeySVVZMBMESJVTNQ-BHDXBOSCSA-N
XLogP5.28
TPSA135.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.17
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[(3S)-3-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]morpholin-4-yl]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-2-[(3S)-3-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]morpholin-4-yl]-2-oxo-1-phenylethyl]carbamate (CID 135956068) is tert-butyl N-[(1R)-2-[(3S)-3-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]morpholin-4-yl]-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-2-[(3S)-3-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]morpholin-4-yl]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-2-[(3S)-3-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]morpholin-4-yl]-2-oxo-1-phenylethyl]carbamate is Cn1cc(C#Cc2ccc(NC(=O)[C@@H]3COCCN3C(=O)[C@H](NC(=O)OC(C)(C)C)c3ccccc3)cc2)c(-c2cc(Cl)ccc2O)n1.
What is the InChIKey of tert-butyl N-[(1R)-2-[(3S)-3-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]morpholin-4-yl]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is SVVZMBMESJVTNQ-BHDXBOSCSA-N. The full InChI is InChI=1S/C36H36ClN5O6/c1-36(2,3)48-35(46)39-32(24-8-6-5-7-9-24)34(45)42-18-19-47-22-29(42)33(44)38-27-15-11-23(12-16-27)10-13-25-21-41(4)40-31(25)28-20-26(37)14-17-30(28)43/h5-9,11-12,14-17,20-21,29,32,43H,18-19,22H2,1-4H3,(H,38,44)(H,39,46)/t29-,32+/m0/s1.
What are the key properties of tert-butyl N-[(1R)-2-[(3S)-3-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]morpholin-4-yl]-2-oxo-1-phenylethyl]carbamate?
tert-butyl N-[(1R)-2-[(3S)-3-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]morpholin-4-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 670.17 g/mol, XLogP of 5.28, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-2-[(3S)-3-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]morpholin-4-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 135956068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).