tert-butyl N-[(2R)-5-[[N-hydroxy-C-(2-oxo-1,3-dihydroindol-5-yl)carbonimidoyl]amino]-5-oxo-1-[4-(trifluoromethyl)phenyl]pentan-2-yl]carbamate

C26H29F3N4O5 — CID 171931492

IUPACtert-butyl N-[(2R)-5-[[N-hydroxy-C-(2-oxo-1,3-dihydroindol-5-yl)carbonimidoyl]amino]-5-oxo-1-[4-(trifluoromethyl)phenyl]pentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CCC(=O)NC(=NO)c1ccc2c(c1)CC(=O)N2)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H29F3N4O5/c1-25(2,3)38-24(36)30-19(12-15-4-7-18(8-5-15)26(27,28)29)9-11-21(34)32-23(33-37)16-6-10-20-17(13-16)14-22(35)31-20/h4-8,10,13,19,37H,9,11-12,14H2,1-3H3,(H,30,36)(H,31,35)(H,32,33,34)/t19-/m1/s1
InChIKeyCXWPTXBFMDUOPM-LJQANCHMSA-N
MW534.54 g/mol
LogP4.37
Rot. Bonds7

About tert-butyl N-[(2R)-5-[[N-hydroxy-C-(2-oxo-1,3-dihydroindol-5-yl)carbonimidoyl]amino]-5-oxo-1-[4-(trifluoromethyl)phenyl]pentan-2-yl]carbamate

tert-butyl N-[(2R)-5-[[N-hydroxy-C-(2-oxo-1,3-dihydroindol-5-yl)carbonimidoyl]amino]-5-oxo-1-[4-(trifluoromethyl)phenyl]pentan-2-yl]carbamate (PubChem CID 171931492) has the molecular formula C26H29F3N4O5 and a molecular weight of 534.54 g/mol. Its IUPAC name is tert-butyl N-[(2R)-5-[[N-hydroxy-C-(2-oxo-1,3-dihydroindol-5-yl)carbonimidoyl]amino]-5-oxo-1-[4-(trifluoromethyl)phenyl]pentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-5-[[N-hydroxy-C-(2-oxo-1,3-dihydroindol-5-yl)carbonimidoyl]amino]-5-oxo-1-[4-(trifluoromethyl)phenyl]pentan-2-yl]carbamate
PubChem CID171931492
Molecular FormulaC26H29F3N4O5
Molecular Weight534.54 g/mol
Exact Mass534.21
IUPAC Nametert-butyl N-[(2R)-5-[[N-hydroxy-C-(2-oxo-1,3-dihydroindol-5-yl)carbonimidoyl]amino]-5-oxo-1-[4-(trifluoromethyl)phenyl]pentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CCC(=O)NC(=NO)c1ccc2c(c1)CC(=O)N2)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H29F3N4O5/c1-25(2,3)38-24(36)30-19(12-15-4-7-18(8-5-15)26(27,28)29)9-11-21(34)32-23(33-37)16-6-10-20-17(13-16)14-22(35)31-20/h4-8,10,13,19,37H,9,11-12,14H2,1-3H3,(H,30,36)(H,31,35)(H,32,33,34)/t19-/m1/s1
InChIKeyCXWPTXBFMDUOPM-LJQANCHMSA-N
XLogP4.37
TPSA129.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.54
LogP ≤ 54.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(trifluoromethyl)phenyl]butyl] methanesulfonate
CID 87254274
tert-butyl N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate
CID 143988423
tert-butyl N-[(2S,3R)-3-hydroxy-4-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate
CID 140541784
(4R)-4-[[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-5-phenylpentanoic acid
CID 122210174
tert-butyl N-[1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate
CID 155783295
propan-2-yl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate
CID 57410557
methyl 3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propyl]imidazole-4-carboxylate
CID 155765886
[2-oxo-2-(2-oxo-1,3-dihydroindol-5-yl)ethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8647151
tert-butyl N-(5-amino-5-oxo-1-phenylpentan-2-yl)carbamate
CID 175023120
tert-butyl N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(2-oxo-1,3-dihydroindol-5-yl)-2-pyridinyl]ethyl]carbamate
CID 71185134
5-(2,2-dimethylpropanoyl)-1,3-dihydroindol-2-one
CID 43160600
N-(1,3-dihydroxypropan-2-yl)-2-oxo-1,3-dihydroindole-5-carboxamide
CID 113429194

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-5-[[N-hydroxy-C-(2-oxo-1,3-dihydroindol-5-yl)carbonimidoyl]amino]-5-oxo-1-[4-(trifluoromethyl)phenyl]pentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-5-[[N-hydroxy-C-(2-oxo-1,3-dihydroindol-5-yl)carbonimidoyl]amino]-5-oxo-1-[4-(trifluoromethyl)phenyl]pentan-2-yl]carbamate (CID 171931492) is tert-butyl N-[(2R)-5-[[N-hydroxy-C-(2-oxo-1,3-dihydroindol-5-yl)carbonimidoyl]amino]-5-oxo-1-[4-(trifluoromethyl)phenyl]pentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-5-[[N-hydroxy-C-(2-oxo-1,3-dihydroindol-5-yl)carbonimidoyl]amino]-5-oxo-1-[4-(trifluoromethyl)phenyl]pentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-5-[[N-hydroxy-C-(2-oxo-1,3-dihydroindol-5-yl)carbonimidoyl]amino]-5-oxo-1-[4-(trifluoromethyl)phenyl]pentan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](CCC(=O)NC(=NO)c1ccc2c(c1)CC(=O)N2)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl N-[(2R)-5-[[N-hydroxy-C-(2-oxo-1,3-dihydroindol-5-yl)carbonimidoyl]amino]-5-oxo-1-[4-(trifluoromethyl)phenyl]pentan-2-yl]carbamate?
The InChIKey is CXWPTXBFMDUOPM-LJQANCHMSA-N. The full InChI is InChI=1S/C26H29F3N4O5/c1-25(2,3)38-24(36)30-19(12-15-4-7-18(8-5-15)26(27,28)29)9-11-21(34)32-23(33-37)16-6-10-20-17(13-16)14-22(35)31-20/h4-8,10,13,19,37H,9,11-12,14H2,1-3H3,(H,30,36)(H,31,35)(H,32,33,34)/t19-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-5-[[N-hydroxy-C-(2-oxo-1,3-dihydroindol-5-yl)carbonimidoyl]amino]-5-oxo-1-[4-(trifluoromethyl)phenyl]pentan-2-yl]carbamate?
tert-butyl N-[(2R)-5-[[N-hydroxy-C-(2-oxo-1,3-dihydroindol-5-yl)carbonimidoyl]amino]-5-oxo-1-[4-(trifluoromethyl)phenyl]pentan-2-yl]carbamate has a molecular weight of 534.54 g/mol, XLogP of 4.37, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-5-[[N-hydroxy-C-(2-oxo-1,3-dihydroindol-5-yl)carbonimidoyl]amino]-5-oxo-1-[4-(trifluoromethyl)phenyl]pentan-2-yl]carbamate is sourced from PubChem (CID 171931492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).