tert-butyl (2R)-4-[(2R,4R)-5-[(2R)-1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxy-4-hydroxy-2-methylpentyl]-2-(hydroxymethyl)piperazine-1-carboxylate

C43H49F3N4O5 — CID 175034292

IUPACtert-butyl (2R)-4-[(2R,4R)-5-[(2R)-1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxy-4-hydroxy-2-methylpentyl]-2-(hydroxymethyl)piperazine-1-carboxylate
SMILESC[C@H](C[C@@H](O)CO[C@H](Cn1c2ccccc2c2cc(F)ccc21)Cn1c2ccc(F)cc2c2cc(F)ccc21)CN1CCN(C(=O)OC(C)(C)C)[C@@H](CO)C1
InChIInChI=1S/C43H49F3N4O5/c1-27(21-47-15-16-48(31(22-47)25-51)42(53)55-43(2,3)4)17-32(52)26-54-33(23-49-38-8-6-5-7-34(38)35-18-28(44)9-12-39(35)49)24-50-40-13-10-29(45)19-36(40)37-20-30(46)11-14-41(37)50/h5-14,18-20,27,31-33,51-52H,15-17,21-26H2,1-4H3/t27-,31-,32-,33-/m1/s1
InChIKeyAREGDYRFDDKVOH-ICXDQQHISA-N
MW758.88 g/mol
LogP7.71
Rot. Bonds12

About tert-butyl (2R)-4-[(2R,4R)-5-[(2R)-1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxy-4-hydroxy-2-methylpentyl]-2-(hydroxymethyl)piperazine-1-carboxylate

tert-butyl (2R)-4-[(2R,4R)-5-[(2R)-1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxy-4-hydroxy-2-methylpentyl]-2-(hydroxymethyl)piperazine-1-carboxylate (PubChem CID 175034292) has the molecular formula C43H49F3N4O5 and a molecular weight of 758.88 g/mol. Its IUPAC name is tert-butyl (2R)-4-[(2R,4R)-5-[(2R)-1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxy-4-hydroxy-2-methylpentyl]-2-(hydroxymethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-[(2R,4R)-5-[(2R)-1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxy-4-hydroxy-2-methylpentyl]-2-(hydroxymethyl)piperazine-1-carboxylate
PubChem CID175034292
Molecular FormulaC43H49F3N4O5
Molecular Weight758.88 g/mol
Exact Mass758.37
IUPAC Nametert-butyl (2R)-4-[(2R,4R)-5-[(2R)-1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxy-4-hydroxy-2-methylpentyl]-2-(hydroxymethyl)piperazine-1-carboxylate
SMILESC[C@H](C[C@@H](O)CO[C@H](Cn1c2ccccc2c2cc(F)ccc21)Cn1c2ccc(F)cc2c2cc(F)ccc21)CN1CCN(C(=O)OC(C)(C)C)[C@@H](CO)C1
InChIInChI=1S/C43H49F3N4O5/c1-27(21-47-15-16-48(31(22-47)25-51)42(53)55-43(2,3)4)17-32(52)26-54-33(23-49-38-8-6-5-7-34(38)35-18-28(44)9-12-39(35)49)24-50-40-13-10-29(45)19-36(40)37-20-30(46)11-14-41(37)50/h5-14,18-20,27,31-33,51-52H,15-17,21-26H2,1-4H3/t27-,31-,32-,33-/m1/s1
InChIKeyAREGDYRFDDKVOH-ICXDQQHISA-N
XLogP7.71
TPSA92.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.88
LogP ≤ 57.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl (2R)-4-[(2R,4R)-5-[(2R)-1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxy-4-hydroxy-2-methylpentyl]-2-(hydroxymethyl)piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[(2R,4R)-5-[(2R)-1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxy-4-hydroxy-2-methylpentyl]-2-(hydroxymethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-[(2R,4R)-5-[(2R)-1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxy-4-hydroxy-2-methylpentyl]-2-(hydroxymethyl)piperazine-1-carboxylate (CID 175034292) is tert-butyl (2R)-4-[(2R,4R)-5-[(2R)-1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxy-4-hydroxy-2-methylpentyl]-2-(hydroxymethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-[(2R,4R)-5-[(2R)-1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxy-4-hydroxy-2-methylpentyl]-2-(hydroxymethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-[(2R,4R)-5-[(2R)-1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxy-4-hydroxy-2-methylpentyl]-2-(hydroxymethyl)piperazine-1-carboxylate is C[C@H](C[C@@H](O)CO[C@H](Cn1c2ccccc2c2cc(F)ccc21)Cn1c2ccc(F)cc2c2cc(F)ccc21)CN1CCN(C(=O)OC(C)(C)C)[C@@H](CO)C1.
What is the InChIKey of tert-butyl (2R)-4-[(2R,4R)-5-[(2R)-1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxy-4-hydroxy-2-methylpentyl]-2-(hydroxymethyl)piperazine-1-carboxylate?
The InChIKey is AREGDYRFDDKVOH-ICXDQQHISA-N. The full InChI is InChI=1S/C43H49F3N4O5/c1-27(21-47-15-16-48(31(22-47)25-51)42(53)55-43(2,3)4)17-32(52)26-54-33(23-49-38-8-6-5-7-34(38)35-18-28(44)9-12-39(35)49)24-50-40-13-10-29(45)19-36(40)37-20-30(46)11-14-41(37)50/h5-14,18-20,27,31-33,51-52H,15-17,21-26H2,1-4H3/t27-,31-,32-,33-/m1/s1.
What are the key properties of tert-butyl (2R)-4-[(2R,4R)-5-[(2R)-1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxy-4-hydroxy-2-methylpentyl]-2-(hydroxymethyl)piperazine-1-carboxylate?
tert-butyl (2R)-4-[(2R,4R)-5-[(2R)-1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxy-4-hydroxy-2-methylpentyl]-2-(hydroxymethyl)piperazine-1-carboxylate has a molecular weight of 758.88 g/mol, XLogP of 7.71, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-[(2R,4R)-5-[(2R)-1-(3,6-difluorocarbazol-9-yl)-3-(3-fluorocarbazol-9-yl)propan-2-yl]oxy-4-hydroxy-2-methylpentyl]-2-(hydroxymethyl)piperazine-1-carboxylate is sourced from PubChem (CID 175034292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).