tert-butyl N-[3-[(2S)-5-(2,5-difluorophenyl)-3-[methyl-[2-[2-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]carbamate

C39H56F2N4O10S — CID 175886613

IUPACtert-butyl N-[3-[(2S)-5-(2,5-difluorophenyl)-3-[methyl-[2-[2-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]carbamate
SMILESCN(CCOCCOCCOCCOCCOCCOCCC=O)C(=O)N1N=C(c2cc(F)ccc2F)S[C@@]1(CCCNC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C39H56F2N4O10S/c1-38(2,3)55-36(47)42-15-8-14-39(31-10-6-5-7-11-31)45(43-35(56-39)33-30-32(40)12-13-34(33)41)37(48)44(4)16-19-50-21-23-52-25-27-54-29-28-53-26-24-51-22-20-49-18-9-17-46/h5-7,10-13,17,30H,8-9,14-16,18-29H2,1-4H3,(H,42,47)/t39-/m0/s1
InChIKeyONLYYYZAGZZMQJ-KDXMTYKHSA-N
MW810.96 g/mol
LogP5.57
Rot. Bonds27

About tert-butyl N-[3-[(2S)-5-(2,5-difluorophenyl)-3-[methyl-[2-[2-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]carbamate

tert-butyl N-[3-[(2S)-5-(2,5-difluorophenyl)-3-[methyl-[2-[2-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]carbamate (PubChem CID 175886613) has the molecular formula C39H56F2N4O10S and a molecular weight of 810.96 g/mol. Its IUPAC name is tert-butyl N-[3-[(2S)-5-(2,5-difluorophenyl)-3-[methyl-[2-[2-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(2S)-5-(2,5-difluorophenyl)-3-[methyl-[2-[2-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]carbamate
PubChem CID175886613
Molecular FormulaC39H56F2N4O10S
Molecular Weight810.96 g/mol
Exact Mass810.37
IUPAC Nametert-butyl N-[3-[(2S)-5-(2,5-difluorophenyl)-3-[methyl-[2-[2-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]carbamate
SMILESCN(CCOCCOCCOCCOCCOCCOCCC=O)C(=O)N1N=C(c2cc(F)ccc2F)S[C@@]1(CCCNC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C39H56F2N4O10S/c1-38(2,3)55-36(47)42-15-8-14-39(31-10-6-5-7-11-31)45(43-35(56-39)33-30-32(40)12-13-34(33)41)37(48)44(4)16-19-50-21-23-52-25-27-54-29-28-53-26-24-51-22-20-49-18-9-17-46/h5-7,10-13,17,30H,8-9,14-16,18-29H2,1-4H3,(H,42,47)/t39-/m0/s1
InChIKeyONLYYYZAGZZMQJ-KDXMTYKHSA-N
XLogP5.57
TPSA146.69 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500810.96
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[3-[(2S)-5-(2,5-difluorophenyl)-3-[methyl-[2-[2-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[3-[5-(2,5-difluorophenyl)-3-[methyl-[2-[2-[2-[2-(2-piperidin-4-yloxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]carbamate
CID 171082795
methyl (E)-4-[2-[2-[2-[[(2S)-5-(2,5-difluorophenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-2-phenyl-1,3,4-thiadiazole-3-carbonyl]-methylamino]oxyethoxy]ethoxy]ethyl-methylamino]but-2-enoate
CID 176613315
(2S)-2-[3-[(6-amino-3-oxohexanoyl)amino]propyl]-5-(2,5-difluorophenyl)-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
CID 160693156
3-[(2S)-5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propylcarbamic acid
CID 123413427
5-(2,5-difluorophenyl)-2-(2-hydroxyethyl)-N-methoxy-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
CID 87391567
tert-butyl 2-[1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-1-oxopropan-2-yl]oxyacetate
CID 69492915
(2S)-5-(2,5-difluorophenyl)-N-methoxy-N-methyl-2-[3-(methylideneamino)propyl]-2-phenyl-1,3,4-thiadiazole-3-carboxamide
CID 139375874
2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N,N-diethyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
CID 67415479
2-[5-(2,5-difluorophenyl)-3-[methoxy(methyl)carbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]ethyl dihydrogen phosphate
CID 87391331
3-[5-(2,5-difluorophenyl)-3-[ethoxy(methyl)carbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl dihydrogen phosphate
CID 87390898
2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
CID 67418242
5-(2,5-difluorophenyl)-N-hydroxy-2-(3-hydroxypropyl)-2-phenyl-N-propan-2-yl-1,3,4-thiadiazole-3-carboxamide
CID 87391683

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(2S)-5-(2,5-difluorophenyl)-3-[methyl-[2-[2-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(2S)-5-(2,5-difluorophenyl)-3-[methyl-[2-[2-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]carbamate (CID 175886613) is tert-butyl N-[3-[(2S)-5-(2,5-difluorophenyl)-3-[methyl-[2-[2-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(2S)-5-(2,5-difluorophenyl)-3-[methyl-[2-[2-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(2S)-5-(2,5-difluorophenyl)-3-[methyl-[2-[2-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]carbamate is CN(CCOCCOCCOCCOCCOCCOCCC=O)C(=O)N1N=C(c2cc(F)ccc2F)S[C@@]1(CCCNC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl N-[3-[(2S)-5-(2,5-difluorophenyl)-3-[methyl-[2-[2-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]carbamate?
The InChIKey is ONLYYYZAGZZMQJ-KDXMTYKHSA-N. The full InChI is InChI=1S/C39H56F2N4O10S/c1-38(2,3)55-36(47)42-15-8-14-39(31-10-6-5-7-11-31)45(43-35(56-39)33-30-32(40)12-13-34(33)41)37(48)44(4)16-19-50-21-23-52-25-27-54-29-28-53-26-24-51-22-20-49-18-9-17-46/h5-7,10-13,17,30H,8-9,14-16,18-29H2,1-4H3,(H,42,47)/t39-/m0/s1.
What are the key properties of tert-butyl N-[3-[(2S)-5-(2,5-difluorophenyl)-3-[methyl-[2-[2-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]carbamate?
tert-butyl N-[3-[(2S)-5-(2,5-difluorophenyl)-3-[methyl-[2-[2-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]carbamate has a molecular weight of 810.96 g/mol, XLogP of 5.57, 27 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(2S)-5-(2,5-difluorophenyl)-3-[methyl-[2-[2-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]carbamate is sourced from PubChem (CID 175886613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).