tert-butyl N-[3-[1-[(3,4-difluorophenyl)methyl]indol-3-yl]-1-oxo-1-(trityloxyamino)propan-2-yl]carbamate

C42H39F2N3O4 — CID 23148300

IUPACtert-butyl N-[3-[1-[(3,4-difluorophenyl)methyl]indol-3-yl]-1-oxo-1-(trityloxyamino)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1cn(Cc2ccc(F)c(F)c2)c2ccccc12)C(=O)NOC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H39F2N3O4/c1-41(2,3)50-40(49)45-37(26-30-28-47(38-22-14-13-21-34(30)38)27-29-23-24-35(43)36(44)25-29)39(48)46-51-42(31-15-7-4-8-16-31,32-17-9-5-10-18-32)33-19-11-6-12-20-33/h4-25,28,37H,26-27H2,1-3H3,(H,45,49)(H,46,48)
InChIKeyGHWYEQGZBGBPHQ-UHFFFAOYSA-N
MW687.79 g/mol
LogP8.44
Rot. Bonds11

About tert-butyl N-[3-[1-[(3,4-difluorophenyl)methyl]indol-3-yl]-1-oxo-1-(trityloxyamino)propan-2-yl]carbamate

tert-butyl N-[3-[1-[(3,4-difluorophenyl)methyl]indol-3-yl]-1-oxo-1-(trityloxyamino)propan-2-yl]carbamate (PubChem CID 23148300) has the molecular formula C42H39F2N3O4 and a molecular weight of 687.79 g/mol. Its IUPAC name is tert-butyl N-[3-[1-[(3,4-difluorophenyl)methyl]indol-3-yl]-1-oxo-1-(trityloxyamino)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[1-[(3,4-difluorophenyl)methyl]indol-3-yl]-1-oxo-1-(trityloxyamino)propan-2-yl]carbamate
PubChem CID23148300
Molecular FormulaC42H39F2N3O4
Molecular Weight687.79 g/mol
Exact Mass687.29
IUPAC Nametert-butyl N-[3-[1-[(3,4-difluorophenyl)methyl]indol-3-yl]-1-oxo-1-(trityloxyamino)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1cn(Cc2ccc(F)c(F)c2)c2ccccc12)C(=O)NOC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H39F2N3O4/c1-41(2,3)50-40(49)45-37(26-30-28-47(38-22-14-13-21-34(30)38)27-29-23-24-35(43)36(44)25-29)39(48)46-51-42(31-15-7-4-8-16-31,32-17-9-5-10-18-32)33-19-11-6-12-20-33/h4-25,28,37H,26-27H2,1-3H3,(H,45,49)(H,46,48)
InChIKeyGHWYEQGZBGBPHQ-UHFFFAOYSA-N
XLogP8.44
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.79
LogP ≤ 58.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

3-[1-[(4-tert-butylphenyl)methyl]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 23148255
3-(1-benzylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 20780794
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-pentylindol-3-yl)propanoic acid
CID 23148320
3-(1-methylindol-3-yl)-2-[[(2R)-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 166669213
benzyl (2S)-3-[1-(3-methylbutyl)indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 69247683
benzyl (2R)-3-[1-(2-ethoxy-2-oxoethyl)indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 131717763
tert-butyl 3-[1-(3-formamidopropyl)indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 178134933
3-[1-[(2-chloro-1,3-thiazol-5-yl)methyl]indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880619
3-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]indol-3-yl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 18784546
methyl 3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]indole-1-carboxylate
CID 10813513
(2R)-3-(1-formylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7021874
(2S)-2-[[(2S)-3-(3,4-dihydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
CID 165116982

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[1-[(3,4-difluorophenyl)methyl]indol-3-yl]-1-oxo-1-(trityloxyamino)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-[1-[(3,4-difluorophenyl)methyl]indol-3-yl]-1-oxo-1-(trityloxyamino)propan-2-yl]carbamate (CID 23148300) is tert-butyl N-[3-[1-[(3,4-difluorophenyl)methyl]indol-3-yl]-1-oxo-1-(trityloxyamino)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[1-[(3,4-difluorophenyl)methyl]indol-3-yl]-1-oxo-1-(trityloxyamino)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-[1-[(3,4-difluorophenyl)methyl]indol-3-yl]-1-oxo-1-(trityloxyamino)propan-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cc1cn(Cc2ccc(F)c(F)c2)c2ccccc12)C(=O)NOC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl N-[3-[1-[(3,4-difluorophenyl)methyl]indol-3-yl]-1-oxo-1-(trityloxyamino)propan-2-yl]carbamate?
The InChIKey is GHWYEQGZBGBPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39F2N3O4/c1-41(2,3)50-40(49)45-37(26-30-28-47(38-22-14-13-21-34(30)38)27-29-23-24-35(43)36(44)25-29)39(48)46-51-42(31-15-7-4-8-16-31,32-17-9-5-10-18-32)33-19-11-6-12-20-33/h4-25,28,37H,26-27H2,1-3H3,(H,45,49)(H,46,48).
What are the key properties of tert-butyl N-[3-[1-[(3,4-difluorophenyl)methyl]indol-3-yl]-1-oxo-1-(trityloxyamino)propan-2-yl]carbamate?
tert-butyl N-[3-[1-[(3,4-difluorophenyl)methyl]indol-3-yl]-1-oxo-1-(trityloxyamino)propan-2-yl]carbamate has a molecular weight of 687.79 g/mol, XLogP of 8.44, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[1-[(3,4-difluorophenyl)methyl]indol-3-yl]-1-oxo-1-(trityloxyamino)propan-2-yl]carbamate is sourced from PubChem (CID 23148300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).