tert-butyl N-[6-but-3-enoxy-2-[(2-phenylmethoxyhex-5-enoylamino)carbamoyl]-5-(trifluoromethyl)-3-pyridinyl]carbamate

C29H35F3N4O6 — CID 169126054

IUPACtert-butyl N-[6-but-3-enoxy-2-[(2-phenylmethoxyhex-5-enoylamino)carbamoyl]-5-(trifluoromethyl)-3-pyridinyl]carbamate
SMILESC=CCCOc1nc(C(=O)NNC(=O)C(CCC=C)OCc2ccccc2)c(NC(=O)OC(C)(C)C)cc1C(F)(F)F
InChIInChI=1S/C29H35F3N4O6/c1-6-8-15-22(41-18-19-13-11-10-12-14-19)24(37)35-36-25(38)23-21(33-27(39)42-28(3,4)5)17-20(29(30,31)32)26(34-23)40-16-9-7-2/h6-7,10-14,17,22H,1-2,8-9,15-16,18H2,3-5H3,(H,33,39)(H,35,37)(H,36,38)
InChIKeyOBGKOSNRYVFOAO-UHFFFAOYSA-N
MW592.62 g/mol
LogP5.71
Rot. Bonds13

About tert-butyl N-[6-but-3-enoxy-2-[(2-phenylmethoxyhex-5-enoylamino)carbamoyl]-5-(trifluoromethyl)-3-pyridinyl]carbamate

tert-butyl N-[6-but-3-enoxy-2-[(2-phenylmethoxyhex-5-enoylamino)carbamoyl]-5-(trifluoromethyl)-3-pyridinyl]carbamate (PubChem CID 169126054) has the molecular formula C29H35F3N4O6 and a molecular weight of 592.62 g/mol. Its IUPAC name is tert-butyl N-[6-but-3-enoxy-2-[(2-phenylmethoxyhex-5-enoylamino)carbamoyl]-5-(trifluoromethyl)-3-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-but-3-enoxy-2-[(2-phenylmethoxyhex-5-enoylamino)carbamoyl]-5-(trifluoromethyl)-3-pyridinyl]carbamate
PubChem CID169126054
Molecular FormulaC29H35F3N4O6
Molecular Weight592.62 g/mol
Exact Mass592.25
IUPAC Nametert-butyl N-[6-but-3-enoxy-2-[(2-phenylmethoxyhex-5-enoylamino)carbamoyl]-5-(trifluoromethyl)-3-pyridinyl]carbamate
SMILESC=CCCOc1nc(C(=O)NNC(=O)C(CCC=C)OCc2ccccc2)c(NC(=O)OC(C)(C)C)cc1C(F)(F)F
InChIInChI=1S/C29H35F3N4O6/c1-6-8-15-22(41-18-19-13-11-10-12-14-19)24(37)35-36-25(38)23-21(33-27(39)42-28(3,4)5)17-20(29(30,31)32)26(34-23)40-16-9-7-2/h6-7,10-14,17,22H,1-2,8-9,15-16,18H2,3-5H3,(H,33,39)(H,35,37)(H,36,38)
InChIKeyOBGKOSNRYVFOAO-UHFFFAOYSA-N
XLogP5.71
TPSA127.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.62
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[2-[(2-phenylmethoxyhex-5-enoylamino)carbamoyl]-6-[(2S)-2-prop-2-enylpyrrolidin-1-yl]-5-(trifluoromethyl)-3-pyridinyl]carbamate
CID 163377329
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
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
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 10734390
(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxybutanoic acid
CID 121366415
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-bromo-2-[5-[(1R,7S)-7-hydroxy-1-phenylmethoxyoctyl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-pyridinyl]carbamate
CID 169126043
tert-butyl N-[6-(1-but-3-enylcyclobutanecarbonyl)-5-(trifluoromethyl)-2-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxypent-4-en-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate
CID 169136827
tert-butyl N-[(8E)-6-phenylmethoxy-14-(trifluoromethyl)-12,18-dioxa-3,4,17-triazatricyclo[11.3.1.12,5]octadeca-1(16),2,4,8,13(17),14-hexaen-16-yl]carbamate;ethane
CID 169126089
tert-butyl N-(1-anilino-1-oxohex-5-en-2-yl)carbamate
CID 169162257
tert-butyl N-(3-fluoro-4-phenylmethoxynaphthalen-2-yl)carbamate
CID 171099839
tert-butyl 3-[6-phenylmethoxy-5-(trifluoromethyl)-3-pyridinyl]prop-2-enoate
CID 167442855

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-but-3-enoxy-2-[(2-phenylmethoxyhex-5-enoylamino)carbamoyl]-5-(trifluoromethyl)-3-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[6-but-3-enoxy-2-[(2-phenylmethoxyhex-5-enoylamino)carbamoyl]-5-(trifluoromethyl)-3-pyridinyl]carbamate (CID 169126054) is tert-butyl N-[6-but-3-enoxy-2-[(2-phenylmethoxyhex-5-enoylamino)carbamoyl]-5-(trifluoromethyl)-3-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-but-3-enoxy-2-[(2-phenylmethoxyhex-5-enoylamino)carbamoyl]-5-(trifluoromethyl)-3-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[6-but-3-enoxy-2-[(2-phenylmethoxyhex-5-enoylamino)carbamoyl]-5-(trifluoromethyl)-3-pyridinyl]carbamate is C=CCCOc1nc(C(=O)NNC(=O)C(CCC=C)OCc2ccccc2)c(NC(=O)OC(C)(C)C)cc1C(F)(F)F.
What is the InChIKey of tert-butyl N-[6-but-3-enoxy-2-[(2-phenylmethoxyhex-5-enoylamino)carbamoyl]-5-(trifluoromethyl)-3-pyridinyl]carbamate?
The InChIKey is OBGKOSNRYVFOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N4O6/c1-6-8-15-22(41-18-19-13-11-10-12-14-19)24(37)35-36-25(38)23-21(33-27(39)42-28(3,4)5)17-20(29(30,31)32)26(34-23)40-16-9-7-2/h6-7,10-14,17,22H,1-2,8-9,15-16,18H2,3-5H3,(H,33,39)(H,35,37)(H,36,38).
What are the key properties of tert-butyl N-[6-but-3-enoxy-2-[(2-phenylmethoxyhex-5-enoylamino)carbamoyl]-5-(trifluoromethyl)-3-pyridinyl]carbamate?
tert-butyl N-[6-but-3-enoxy-2-[(2-phenylmethoxyhex-5-enoylamino)carbamoyl]-5-(trifluoromethyl)-3-pyridinyl]carbamate has a molecular weight of 592.62 g/mol, XLogP of 5.71, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-but-3-enoxy-2-[(2-phenylmethoxyhex-5-enoylamino)carbamoyl]-5-(trifluoromethyl)-3-pyridinyl]carbamate is sourced from PubChem (CID 169126054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).