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

C29H31BrF6N4O7 — CID 172558848

IUPACtert-butyl N-[6-bromo-2-[[[(2R)-6-(1,3-dioxol-2-yl)-2-phenylmethoxy-2-(trifluoromethyl)hexanoyl]amino]carbamoyl]-5-(trifluoromethyl)-3-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(C(F)(F)F)c(Br)nc1C(=O)NNC(=O)[C@@](CCCCC1OC=CO1)(OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C29H31BrF6N4O7/c1-26(2,3)47-25(43)37-19-15-18(28(31,32)33)22(30)38-21(19)23(41)39-40-24(42)27(29(34,35)36,46-16-17-9-5-4-6-10-17)12-8-7-11-20-44-13-14-45-20/h4-6,9-10,13-15,20H,7-8,11-12,16H2,1-3H3,(H,37,43)(H,39,41)(H,40,42)/t27-/m1/s1
InChIKeyIBXNZKQFTUIPNN-HHHXNRCGSA-N
MW741.48 g/mol
LogP6.89
Rot. Bonds11

About 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

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 (PubChem CID 172558848) has the molecular formula C29H31BrF6N4O7 and a molecular weight of 741.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl N-[6-bromo-2-[[[(2R)-6-(1,3-dioxol-2-yl)-2-phenylmethoxy-2-(trifluoromethyl)hexanoyl]amino]carbamoyl]-5-(trifluoromethyl)-3-pyridinyl]carbamate
PubChem CID172558848
Molecular FormulaC29H31BrF6N4O7
Molecular Weight741.48 g/mol
Exact Mass740.13
IUPAC Nametert-butyl N-[6-bromo-2-[[[(2R)-6-(1,3-dioxol-2-yl)-2-phenylmethoxy-2-(trifluoromethyl)hexanoyl]amino]carbamoyl]-5-(trifluoromethyl)-3-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(C(F)(F)F)c(Br)nc1C(=O)NNC(=O)[C@@](CCCCC1OC=CO1)(OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C29H31BrF6N4O7/c1-26(2,3)47-25(43)37-19-15-18(28(31,32)33)22(30)38-21(19)23(41)39-40-24(42)27(29(34,35)36,46-16-17-9-5-4-6-10-17)12-8-7-11-20-44-13-14-45-20/h4-6,9-10,13-15,20H,7-8,11-12,16H2,1-3H3,(H,37,43)(H,39,41)(H,40,42)/t27-/m1/s1
InChIKeyIBXNZKQFTUIPNN-HHHXNRCGSA-N
XLogP6.89
TPSA137.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.48
LogP ≤ 56.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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-[[(2R)-5-hydroxy-2-phenylmethoxy-2-(trifluoromethyl)pentanoyl]amino]carbamate
CID 162772727
5-(1,3-dioxol-2-yl)-2-phenylmethoxy-2-(trifluoromethyl)pentanoic acid
CID 172558844
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
tert-butyl N-[6-bromo-2-[5-[(2R,8R)-8-[tert-butyl(diphenyl)silyl]oxy-1,1,1-trifluoro-2-phenylmethoxynonan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-pyridinyl]carbamate
CID 169126151
tert-butyl N-[[2-phenylmethoxy-2-(trifluoromethyl)hex-5-enoyl]amino]carbamate
CID 162772804
tert-butyl N-[6-bromo-2-methyl-5-(trifluoromethyl)-3-pyridinyl]carbamate
CID 169136684
tert-butyl N-[[(2R)-2-phenylmethoxy-2-(trifluoromethyl)pent-4-enoyl]amino]carbamate
CID 162772661
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-but-3-enoxy-2-[(2-phenylmethoxyhex-5-enoylamino)carbamoyl]-5-(trifluoromethyl)-3-pyridinyl]carbamate
CID 169126054
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-[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)Nc1cc(C(F)(F)F)c(Br)nc1C(=O)NNC(=O)[C@@](CCCCC1OC=CO1)(OCc1ccccc1)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is IBXNZKQFTUIPNN-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H31BrF6N4O7/c1-26(2,3)47-25(43)37-19-15-18(28(31,32)33)22(30)38-21(19)23(41)39-40-24(42)27(29(34,35)36,46-16-17-9-5-4-6-10-17)12-8-7-11-20-44-13-14-45-20/h4-6,9-10,13-15,20H,7-8,11-12,16H2,1-3H3,(H,37,43)(H,39,41)(H,40,42)/t27-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 741.48 g/mol, XLogP of 6.89, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172558848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).