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

C54H76F3N15O7SSi — CID 175886838

IUPACtert-butyl N-[3-[(2S)-5-(2,5-difluorophenyl)-3-[3-[4-[3-[4-[[2-[(3R,4R)-3-fluoro-4-(2-trimethylsilylethoxycarbonylamino)pyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]propyl]piperazin-1-yl]propoxy-methylcarbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]carbamate
SMILESCOc1nn(CCCN2CCN(CCCON(C)C(=O)N3N=C(c4cc(F)ccc4F)S[C@@]3(CCCNC(=O)OC(C)(C)C)c3ccccc3)CC2)cc1Nc1nc(N2C[C@@H](F)[C@H](NC(=O)OCC[Si](C)(C)C)C2)nc2c1ncn2C
InChIInChI=1S/C54H76F3N15O7SSi/c1-53(2,3)79-50(73)58-21-13-20-54(37-16-11-10-12-17-37)72(65-48(80-54)39-32-38(55)18-19-40(39)56)52(75)67(5)78-29-15-23-69-27-25-68(26-28-69)22-14-24-71-35-43(47(64-71)76-6)60-45-44-46(66(4)36-59-44)63-49(62-45)70-33-41(57)42(34-70)61-51(74)77-30-31-81(7,8)9/h10-12,16-19,32,35-36,41-42H,13-15,20-31,33-34H2,1-9H3,(H,58,73)(H,61,74)(H,60,62,63)/t41-,42-,54+/m1/s1
InChIKeyZSIIPBDOLQGVRJ-YLUKQOQFSA-N
MW1164.45 g/mol
LogP8.13
Rot. Bonds23

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

tert-butyl N-[3-[(2S)-5-(2,5-difluorophenyl)-3-[3-[4-[3-[4-[[2-[(3R,4R)-3-fluoro-4-(2-trimethylsilylethoxycarbonylamino)pyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]propyl]piperazin-1-yl]propoxy-methylcarbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]carbamate (PubChem CID 175886838) has the molecular formula C54H76F3N15O7SSi and a molecular weight of 1164.45 g/mol. Its IUPAC name is tert-butyl N-[3-[(2S)-5-(2,5-difluorophenyl)-3-[3-[4-[3-[4-[[2-[(3R,4R)-3-fluoro-4-(2-trimethylsilylethoxycarbonylamino)pyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]propyl]piperazin-1-yl]propoxy-methylcarbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(2S)-5-(2,5-difluorophenyl)-3-[3-[4-[3-[4-[[2-[(3R,4R)-3-fluoro-4-(2-trimethylsilylethoxycarbonylamino)pyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]propyl]piperazin-1-yl]propoxy-methylcarbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]carbamate
PubChem CID175886838
Molecular FormulaC54H76F3N15O7SSi
Molecular Weight1164.45 g/mol
Exact Mass1163.55
IUPAC Nametert-butyl N-[3-[(2S)-5-(2,5-difluorophenyl)-3-[3-[4-[3-[4-[[2-[(3R,4R)-3-fluoro-4-(2-trimethylsilylethoxycarbonylamino)pyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]propyl]piperazin-1-yl]propoxy-methylcarbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]carbamate
SMILESCOc1nn(CCCN2CCN(CCCON(C)C(=O)N3N=C(c4cc(F)ccc4F)S[C@@]3(CCCNC(=O)OC(C)(C)C)c3ccccc3)CC2)cc1Nc1nc(N2C[C@@H](F)[C@H](NC(=O)OCC[Si](C)(C)C)C2)nc2c1ncn2C
InChIInChI=1S/C54H76F3N15O7SSi/c1-53(2,3)79-50(73)58-21-13-20-54(37-16-11-10-12-17-37)72(65-48(80-54)39-32-38(55)18-19-40(39)56)52(75)67(5)78-29-15-23-69-27-25-68(26-28-69)22-14-24-71-35-43(47(64-71)76-6)60-45-44-46(66(4)36-59-44)63-49(62-45)70-33-41(57)42(34-70)61-51(74)77-30-31-81(7,8)9/h10-12,16-19,32,35-36,41-42H,13-15,20-31,33-34H2,1-9H3,(H,58,73)(H,61,74)(H,60,62,63)/t41-,42-,54+/m1/s1
InChIKeyZSIIPBDOLQGVRJ-YLUKQOQFSA-N
XLogP8.13
TPSA214.20 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds23
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001164.45
LogP ≤ 58.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-[(2S)-5-(2,5-difluorophenyl)-3-[3-[4-[3-[4-[[2-[(3R,4R)-3-fluoro-4-(2-trimethylsilylethoxycarbonylamino)pyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]propyl]piperazin-1-yl]propoxy-methylcarbamoyl]-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)-5-(2,5-difluorophenyl)-3-[3-[4-[3-[4-[[2-[(3R,4R)-3-fluoro-4-(2-trimethylsilylethoxycarbonylamino)pyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]propyl]piperazin-1-yl]propoxy-methylcarbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(2S)-5-(2,5-difluorophenyl)-3-[3-[4-[3-[4-[[2-[(3R,4R)-3-fluoro-4-(2-trimethylsilylethoxycarbonylamino)pyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]propyl]piperazin-1-yl]propoxy-methylcarbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]carbamate (CID 175886838) is tert-butyl N-[3-[(2S)-5-(2,5-difluorophenyl)-3-[3-[4-[3-[4-[[2-[(3R,4R)-3-fluoro-4-(2-trimethylsilylethoxycarbonylamino)pyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]propyl]piperazin-1-yl]propoxy-methylcarbamoyl]-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-[3-[4-[3-[4-[[2-[(3R,4R)-3-fluoro-4-(2-trimethylsilylethoxycarbonylamino)pyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]propyl]piperazin-1-yl]propoxy-methylcarbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(2S)-5-(2,5-difluorophenyl)-3-[3-[4-[3-[4-[[2-[(3R,4R)-3-fluoro-4-(2-trimethylsilylethoxycarbonylamino)pyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]propyl]piperazin-1-yl]propoxy-methylcarbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]carbamate is COc1nn(CCCN2CCN(CCCON(C)C(=O)N3N=C(c4cc(F)ccc4F)S[C@@]3(CCCNC(=O)OC(C)(C)C)c3ccccc3)CC2)cc1Nc1nc(N2C[C@@H](F)[C@H](NC(=O)OCC[Si](C)(C)C)C2)nc2c1ncn2C.
What is the InChIKey of tert-butyl N-[3-[(2S)-5-(2,5-difluorophenyl)-3-[3-[4-[3-[4-[[2-[(3R,4R)-3-fluoro-4-(2-trimethylsilylethoxycarbonylamino)pyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]propyl]piperazin-1-yl]propoxy-methylcarbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]carbamate?
The InChIKey is ZSIIPBDOLQGVRJ-YLUKQOQFSA-N. The full InChI is InChI=1S/C54H76F3N15O7SSi/c1-53(2,3)79-50(73)58-21-13-20-54(37-16-11-10-12-17-37)72(65-48(80-54)39-32-38(55)18-19-40(39)56)52(75)67(5)78-29-15-23-69-27-25-68(26-28-69)22-14-24-71-35-43(47(64-71)76-6)60-45-44-46(66(4)36-59-44)63-49(62-45)70-33-41(57)42(34-70)61-51(74)77-30-31-81(7,8)9/h10-12,16-19,32,35-36,41-42H,13-15,20-31,33-34H2,1-9H3,(H,58,73)(H,61,74)(H,60,62,63)/t41-,42-,54+/m1/s1.
What are the key properties of tert-butyl N-[3-[(2S)-5-(2,5-difluorophenyl)-3-[3-[4-[3-[4-[[2-[(3R,4R)-3-fluoro-4-(2-trimethylsilylethoxycarbonylamino)pyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]propyl]piperazin-1-yl]propoxy-methylcarbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]carbamate?
tert-butyl N-[3-[(2S)-5-(2,5-difluorophenyl)-3-[3-[4-[3-[4-[[2-[(3R,4R)-3-fluoro-4-(2-trimethylsilylethoxycarbonylamino)pyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]propyl]piperazin-1-yl]propoxy-methylcarbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]carbamate has a molecular weight of 1164.45 g/mol, XLogP of 8.13, 23 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(2S)-5-(2,5-difluorophenyl)-3-[3-[4-[3-[4-[[2-[(3R,4R)-3-fluoro-4-(2-trimethylsilylethoxycarbonylamino)pyrrolidin-1-yl]-9-methylpurin-6-yl]amino]-3-methoxypyrazol-1-yl]propyl]piperazin-1-yl]propoxy-methylcarbamoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]carbamate is sourced from PubChem (CID 175886838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).