tert-butyl N-[3-[(2S)-3-[3-[4-[[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]propoxy-methylcarbamoyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]carbamate

C41H50F3N13O5S — CID 175886506

IUPACtert-butyl N-[3-[(2S)-3-[3-[4-[[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]propoxy-methylcarbamoyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]carbamate
SMILESCOc1nn(CCCON(C)C(=O)N2N=C(c3cc(F)ccc3F)S[C@@]2(CCCNC(=O)OC(C)(C)C)c2ccccc2)cc1Nc1nc(N2C[C@@H](N)[C@H](F)C2)nc2c1ncn2C
InChIInChI=1S/C41H50F3N13O5S/c1-40(2,3)62-38(58)46-17-10-16-41(25-12-8-7-9-13-25)57(52-36(63-41)27-20-26(42)14-15-28(27)43)39(59)54(5)61-19-11-18-56-23-31(35(51-56)60-6)48-33-32-34(53(4)24-47-32)50-37(49-33)55-21-29(44)30(45)22-55/h7-9,12-15,20,23-24,29-30H,10-11,16-19,21-22,45H2,1-6H3,(H,46,58)(H,48,49,50)/t29-,30-,41+/m1/s1
InChIKeyFZEDTDAYRAHRCC-VEYKZWAWSA-N
MW894.00 g/mol
LogP6.02
Rot. Bonds15

About tert-butyl N-[3-[(2S)-3-[3-[4-[[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]propoxy-methylcarbamoyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]carbamate

tert-butyl N-[3-[(2S)-3-[3-[4-[[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]propoxy-methylcarbamoyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]carbamate (PubChem CID 175886506) has the molecular formula C41H50F3N13O5S and a molecular weight of 894.00 g/mol. Its IUPAC name is tert-butyl N-[3-[(2S)-3-[3-[4-[[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]propoxy-methylcarbamoyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(2S)-3-[3-[4-[[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]propoxy-methylcarbamoyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]carbamate
PubChem CID175886506
Molecular FormulaC41H50F3N13O5S
Molecular Weight894.00 g/mol
Exact Mass893.37
IUPAC Nametert-butyl N-[3-[(2S)-3-[3-[4-[[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]propoxy-methylcarbamoyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]carbamate
SMILESCOc1nn(CCCON(C)C(=O)N2N=C(c3cc(F)ccc3F)S[C@@]2(CCCNC(=O)OC(C)(C)C)c2ccccc2)cc1Nc1nc(N2C[C@@H](N)[C@H](F)C2)nc2c1ncn2C
InChIInChI=1S/C41H50F3N13O5S/c1-40(2,3)62-38(58)46-17-10-16-41(25-12-8-7-9-13-25)57(52-36(63-41)27-20-26(42)14-15-28(27)43)39(59)54(5)61-19-11-18-56-23-31(35(51-56)60-6)48-33-32-34(53(4)24-47-32)50-37(49-33)55-21-29(44)30(45)22-55/h7-9,12-15,20,23-24,29-30H,10-11,16-19,21-22,45H2,1-6H3,(H,46,58)(H,48,49,50)/t29-,30-,41+/m1/s1
InChIKeyFZEDTDAYRAHRCC-VEYKZWAWSA-N
XLogP6.02
TPSA195.41 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500894.00
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-[(2S)-3-[3-[4-[[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]propoxy-methylcarbamoyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(2S)-3-[3-[4-[[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]propoxy-methylcarbamoyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(2S)-3-[3-[4-[[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]propoxy-methylcarbamoyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]carbamate (CID 175886506) is tert-butyl N-[3-[(2S)-3-[3-[4-[[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]propoxy-methylcarbamoyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(2S)-3-[3-[4-[[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]propoxy-methylcarbamoyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(2S)-3-[3-[4-[[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]propoxy-methylcarbamoyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]carbamate is COc1nn(CCCON(C)C(=O)N2N=C(c3cc(F)ccc3F)S[C@@]2(CCCNC(=O)OC(C)(C)C)c2ccccc2)cc1Nc1nc(N2C[C@@H](N)[C@H](F)C2)nc2c1ncn2C.
What is the InChIKey of tert-butyl N-[3-[(2S)-3-[3-[4-[[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]propoxy-methylcarbamoyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]carbamate?
The InChIKey is FZEDTDAYRAHRCC-VEYKZWAWSA-N. The full InChI is InChI=1S/C41H50F3N13O5S/c1-40(2,3)62-38(58)46-17-10-16-41(25-12-8-7-9-13-25)57(52-36(63-41)27-20-26(42)14-15-28(27)43)39(59)54(5)61-19-11-18-56-23-31(35(51-56)60-6)48-33-32-34(53(4)24-47-32)50-37(49-33)55-21-29(44)30(45)22-55/h7-9,12-15,20,23-24,29-30H,10-11,16-19,21-22,45H2,1-6H3,(H,46,58)(H,48,49,50)/t29-,30-,41+/m1/s1.
What are the key properties of tert-butyl N-[3-[(2S)-3-[3-[4-[[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]propoxy-methylcarbamoyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]carbamate?
tert-butyl N-[3-[(2S)-3-[3-[4-[[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]propoxy-methylcarbamoyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]carbamate has a molecular weight of 894.00 g/mol, XLogP of 6.02, 15 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(2S)-3-[3-[4-[[2-[(3R,4R)-3-amino-4-fluoropyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]propoxy-methylcarbamoyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]carbamate is sourced from PubChem (CID 175886506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).