tert-butyl N-[2-[[[(2R,8S)-8-hydroxy-2-phenylmethoxy-2-(trifluoromethyl)nonanoyl]amino]carbamoyl]-6-prop-2-enoxy-5-(trifluoromethyl)-3-pyridinyl]carbamate

C32H40F6N4O7 — CID 169126160

IUPACtert-butyl N-[2-[[[(2R,8S)-8-hydroxy-2-phenylmethoxy-2-(trifluoromethyl)nonanoyl]amino]carbamoyl]-6-prop-2-enoxy-5-(trifluoromethyl)-3-pyridinyl]carbamate
SMILESC=CCOc1nc(C(=O)NNC(=O)[C@@](CCCCC[C@H](C)O)(OCc2ccccc2)C(F)(F)F)c(NC(=O)OC(C)(C)C)cc1C(F)(F)F
InChIInChI=1S/C32H40F6N4O7/c1-6-17-47-26-22(31(33,34)35)18-23(39-28(46)49-29(3,4)5)24(40-26)25(44)41-42-27(45)30(32(36,37)38,16-12-8-9-13-20(2)43)48-19-21-14-10-7-11-15-21/h6-7,10-11,14-15,18,20,43H,1,8-9,12-13,16-17,19H2,2-5H3,(H,39,46)(H,41,44)(H,42,45)/t20-,30+/m0/s1
InChIKeyLRLDECSWDBHUAW-WENCNXQZSA-N
MW706.68 g/mol
LogP6.62
Rot. Bonds15

About tert-butyl N-[2-[[[(2R,8S)-8-hydroxy-2-phenylmethoxy-2-(trifluoromethyl)nonanoyl]amino]carbamoyl]-6-prop-2-enoxy-5-(trifluoromethyl)-3-pyridinyl]carbamate

tert-butyl N-[2-[[[(2R,8S)-8-hydroxy-2-phenylmethoxy-2-(trifluoromethyl)nonanoyl]amino]carbamoyl]-6-prop-2-enoxy-5-(trifluoromethyl)-3-pyridinyl]carbamate (PubChem CID 169126160) has the molecular formula C32H40F6N4O7 and a molecular weight of 706.68 g/mol. Its IUPAC name is tert-butyl N-[2-[[[(2R,8S)-8-hydroxy-2-phenylmethoxy-2-(trifluoromethyl)nonanoyl]amino]carbamoyl]-6-prop-2-enoxy-5-(trifluoromethyl)-3-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[[(2R,8S)-8-hydroxy-2-phenylmethoxy-2-(trifluoromethyl)nonanoyl]amino]carbamoyl]-6-prop-2-enoxy-5-(trifluoromethyl)-3-pyridinyl]carbamate
PubChem CID169126160
Molecular FormulaC32H40F6N4O7
Molecular Weight706.68 g/mol
Exact Mass706.28
IUPAC Nametert-butyl N-[2-[[[(2R,8S)-8-hydroxy-2-phenylmethoxy-2-(trifluoromethyl)nonanoyl]amino]carbamoyl]-6-prop-2-enoxy-5-(trifluoromethyl)-3-pyridinyl]carbamate
SMILESC=CCOc1nc(C(=O)NNC(=O)[C@@](CCCCC[C@H](C)O)(OCc2ccccc2)C(F)(F)F)c(NC(=O)OC(C)(C)C)cc1C(F)(F)F
InChIInChI=1S/C32H40F6N4O7/c1-6-17-47-26-22(31(33,34)35)18-23(39-28(46)49-29(3,4)5)24(40-26)25(44)41-42-27(45)30(32(36,37)38,16-12-8-9-13-20(2)43)48-19-21-14-10-7-11-15-21/h6-7,10-11,14-15,18,20,43H,1,8-9,12-13,16-17,19H2,2-5H3,(H,39,46)(H,41,44)(H,42,45)/t20-,30+/m0/s1
InChIKeyLRLDECSWDBHUAW-WENCNXQZSA-N
XLogP6.62
TPSA148.11 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.68
LogP ≤ 56.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[6-bromo-2-[[[(2R)-6-(1,3-dioxol-2-yl)-2-phenylmethoxy-2-(trifluoromethyl)hexanoyl]amino]carbamoyl]-5-(trifluoromethyl)-3-pyridinyl]carbamate
CID 172558848
tert-butyl N-[6-but-3-enoxy-2-[(2-phenylmethoxyhex-5-enoylamino)carbamoyl]-5-(trifluoromethyl)-3-pyridinyl]carbamate
CID 169126054
tert-butyl N-[[2-phenylmethoxy-2-(trifluoromethyl)hex-5-enoyl]amino]carbamate
CID 162772804
tert-butyl N-[6-oxo-2-[5-[(2R,9S)-1,1,1-trifluoro-9-hydroxy-2-phenylmethoxydecan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-1H-pyridin-3-yl]carbamate
CID 170193167
tert-butyl N-[[(2R)-2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoyl]amino]carbamate
CID 162772661
tert-butyl N-[[(2R)-5-hydroxy-2-phenylmethoxy-2-(trifluoromethyl)pentanoyl]amino]carbamate
CID 162772727
tert-butyl N-[2-[(2-phenylmethoxyhex-5-enoylamino)carbamoyl]-6-[(2S)-2-prop-2-enylpyrrolidin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]carbamate
CID 163377329
tert-butyl N-[6-bromo-2-[5-[(1R,7S)-7-hydroxy-1-phenylmethoxyoctyl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-pyridinyl]carbamate
CID 169126043
(2R)-2-phenylmethoxy-2-(trifluoromethyl)hex-5-enehydrazide
CID 162772534
tert-butyl N-[6-(2,2-dimethylpent-4-enoyl)-5-(trifluoromethyl)-2-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate
CID 169136946
bis((2R)-2-phenylmethoxy-2-(trifluoromethyl)hex-5-enehydrazide);hydrochloride
CID 163534976
6-bromo-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylic acid;tert-butyl N-[6-bromo-2-[2-[[4-[(3S)-3-[tert-butyl(dimethyl)silyl]oxybutoxy]-2-phenylmethoxy-2-(trifluoromethyl)butanoyl]amino]acetyl]-5-methyl-3-pyridinyl]carbamate;4-[(3S)-3-[tert-butyl(dimethyl)silyl]oxybutoxy]-2-phenylmethoxy-2-(trifluoromethyl)butanehydrazide
CID 163876701

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[[(2R,8S)-8-hydroxy-2-phenylmethoxy-2-(trifluoromethyl)nonanoyl]amino]carbamoyl]-6-prop-2-enoxy-5-(trifluoromethyl)-3-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[[(2R,8S)-8-hydroxy-2-phenylmethoxy-2-(trifluoromethyl)nonanoyl]amino]carbamoyl]-6-prop-2-enoxy-5-(trifluoromethyl)-3-pyridinyl]carbamate (CID 169126160) is tert-butyl N-[2-[[[(2R,8S)-8-hydroxy-2-phenylmethoxy-2-(trifluoromethyl)nonanoyl]amino]carbamoyl]-6-prop-2-enoxy-5-(trifluoromethyl)-3-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[[(2R,8S)-8-hydroxy-2-phenylmethoxy-2-(trifluoromethyl)nonanoyl]amino]carbamoyl]-6-prop-2-enoxy-5-(trifluoromethyl)-3-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[[(2R,8S)-8-hydroxy-2-phenylmethoxy-2-(trifluoromethyl)nonanoyl]amino]carbamoyl]-6-prop-2-enoxy-5-(trifluoromethyl)-3-pyridinyl]carbamate is C=CCOc1nc(C(=O)NNC(=O)[C@@](CCCCC[C@H](C)O)(OCc2ccccc2)C(F)(F)F)c(NC(=O)OC(C)(C)C)cc1C(F)(F)F.
What is the InChIKey of tert-butyl N-[2-[[[(2R,8S)-8-hydroxy-2-phenylmethoxy-2-(trifluoromethyl)nonanoyl]amino]carbamoyl]-6-prop-2-enoxy-5-(trifluoromethyl)-3-pyridinyl]carbamate?
The InChIKey is LRLDECSWDBHUAW-WENCNXQZSA-N. The full InChI is InChI=1S/C32H40F6N4O7/c1-6-17-47-26-22(31(33,34)35)18-23(39-28(46)49-29(3,4)5)24(40-26)25(44)41-42-27(45)30(32(36,37)38,16-12-8-9-13-20(2)43)48-19-21-14-10-7-11-15-21/h6-7,10-11,14-15,18,20,43H,1,8-9,12-13,16-17,19H2,2-5H3,(H,39,46)(H,41,44)(H,42,45)/t20-,30+/m0/s1.
What are the key properties of tert-butyl N-[2-[[[(2R,8S)-8-hydroxy-2-phenylmethoxy-2-(trifluoromethyl)nonanoyl]amino]carbamoyl]-6-prop-2-enoxy-5-(trifluoromethyl)-3-pyridinyl]carbamate?
tert-butyl N-[2-[[[(2R,8S)-8-hydroxy-2-phenylmethoxy-2-(trifluoromethyl)nonanoyl]amino]carbamoyl]-6-prop-2-enoxy-5-(trifluoromethyl)-3-pyridinyl]carbamate has a molecular weight of 706.68 g/mol, XLogP of 6.62, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[[(2R,8S)-8-hydroxy-2-phenylmethoxy-2-(trifluoromethyl)nonanoyl]amino]carbamoyl]-6-prop-2-enoxy-5-(trifluoromethyl)-3-pyridinyl]carbamate is sourced from PubChem (CID 169126160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).