tert-butyl (2R)-4-[(2S)-2-[4-[(1-ethylpyrazol-3-yl)carbamoyl]-2-methoxycarbonyl-5-methylphenoxy]-2-(3-fluoro-4-methylphenyl)ethyl]-2-methylpiperazine-1-carboxylate

C34H44FN5O6 — CID 178149444

IUPACtert-butyl (2R)-4-[(2S)-2-[4-[(1-ethylpyrazol-3-yl)carbamoyl]-2-methoxycarbonyl-5-methylphenoxy]-2-(3-fluoro-4-methylphenyl)ethyl]-2-methylpiperazine-1-carboxylate
SMILESCCn1ccc(NC(=O)c2cc(C(=O)OC)c(O[C@H](CN3CCN(C(=O)OC(C)(C)C)[C@H](C)C3)c3ccc(C)c(F)c3)cc2C)n1
InChIInChI=1S/C34H44FN5O6/c1-9-39-13-12-30(37-39)36-31(41)25-18-26(32(42)44-8)28(16-22(25)3)45-29(24-11-10-21(2)27(35)17-24)20-38-14-15-40(23(4)19-38)33(43)46-34(5,6)7/h10-13,16-18,23,29H,9,14-15,19-20H2,1-8H3,(H,36,37,41)/t23-,29-/m1/s1
InChIKeyNTVKBCKJADVICI-RNWIMVQKSA-N
MW637.75 g/mol
LogP5.76
Rot. Bonds9

About tert-butyl (2R)-4-[(2S)-2-[4-[(1-ethylpyrazol-3-yl)carbamoyl]-2-methoxycarbonyl-5-methylphenoxy]-2-(3-fluoro-4-methylphenyl)ethyl]-2-methylpiperazine-1-carboxylate

tert-butyl (2R)-4-[(2S)-2-[4-[(1-ethylpyrazol-3-yl)carbamoyl]-2-methoxycarbonyl-5-methylphenoxy]-2-(3-fluoro-4-methylphenyl)ethyl]-2-methylpiperazine-1-carboxylate (PubChem CID 178149444) has the molecular formula C34H44FN5O6 and a molecular weight of 637.75 g/mol. Its IUPAC name is tert-butyl (2R)-4-[(2S)-2-[4-[(1-ethylpyrazol-3-yl)carbamoyl]-2-methoxycarbonyl-5-methylphenoxy]-2-(3-fluoro-4-methylphenyl)ethyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-[(2S)-2-[4-[(1-ethylpyrazol-3-yl)carbamoyl]-2-methoxycarbonyl-5-methylphenoxy]-2-(3-fluoro-4-methylphenyl)ethyl]-2-methylpiperazine-1-carboxylate
PubChem CID178149444
Molecular FormulaC34H44FN5O6
Molecular Weight637.75 g/mol
Exact Mass637.33
IUPAC Nametert-butyl (2R)-4-[(2S)-2-[4-[(1-ethylpyrazol-3-yl)carbamoyl]-2-methoxycarbonyl-5-methylphenoxy]-2-(3-fluoro-4-methylphenyl)ethyl]-2-methylpiperazine-1-carboxylate
SMILESCCn1ccc(NC(=O)c2cc(C(=O)OC)c(O[C@H](CN3CCN(C(=O)OC(C)(C)C)[C@H](C)C3)c3ccc(C)c(F)c3)cc2C)n1
InChIInChI=1S/C34H44FN5O6/c1-9-39-13-12-30(37-39)36-31(41)25-18-26(32(42)44-8)28(16-22(25)3)45-29(24-11-10-21(2)27(35)17-24)20-38-14-15-40(23(4)19-38)33(43)46-34(5,6)7/h10-13,16-18,23,29H,9,14-15,19-20H2,1-8H3,(H,36,37,41)/t23-,29-/m1/s1
InChIKeyNTVKBCKJADVICI-RNWIMVQKSA-N
XLogP5.76
TPSA115.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.75
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[(2S)-2-[4-[(1-ethylpyrazol-3-yl)carbamoyl]-2-methoxycarbonyl-5-methylphenoxy]-2-(3-fluoro-4-methylphenyl)ethyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-[(2S)-2-[4-[(1-ethylpyrazol-3-yl)carbamoyl]-2-methoxycarbonyl-5-methylphenoxy]-2-(3-fluoro-4-methylphenyl)ethyl]-2-methylpiperazine-1-carboxylate (CID 178149444) is tert-butyl (2R)-4-[(2S)-2-[4-[(1-ethylpyrazol-3-yl)carbamoyl]-2-methoxycarbonyl-5-methylphenoxy]-2-(3-fluoro-4-methylphenyl)ethyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-[(2S)-2-[4-[(1-ethylpyrazol-3-yl)carbamoyl]-2-methoxycarbonyl-5-methylphenoxy]-2-(3-fluoro-4-methylphenyl)ethyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-[(2S)-2-[4-[(1-ethylpyrazol-3-yl)carbamoyl]-2-methoxycarbonyl-5-methylphenoxy]-2-(3-fluoro-4-methylphenyl)ethyl]-2-methylpiperazine-1-carboxylate is CCn1ccc(NC(=O)c2cc(C(=O)OC)c(O[C@H](CN3CCN(C(=O)OC(C)(C)C)[C@H](C)C3)c3ccc(C)c(F)c3)cc2C)n1.
What is the InChIKey of tert-butyl (2R)-4-[(2S)-2-[4-[(1-ethylpyrazol-3-yl)carbamoyl]-2-methoxycarbonyl-5-methylphenoxy]-2-(3-fluoro-4-methylphenyl)ethyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is NTVKBCKJADVICI-RNWIMVQKSA-N. The full InChI is InChI=1S/C34H44FN5O6/c1-9-39-13-12-30(37-39)36-31(41)25-18-26(32(42)44-8)28(16-22(25)3)45-29(24-11-10-21(2)27(35)17-24)20-38-14-15-40(23(4)19-38)33(43)46-34(5,6)7/h10-13,16-18,23,29H,9,14-15,19-20H2,1-8H3,(H,36,37,41)/t23-,29-/m1/s1.
What are the key properties of tert-butyl (2R)-4-[(2S)-2-[4-[(1-ethylpyrazol-3-yl)carbamoyl]-2-methoxycarbonyl-5-methylphenoxy]-2-(3-fluoro-4-methylphenyl)ethyl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2R)-4-[(2S)-2-[4-[(1-ethylpyrazol-3-yl)carbamoyl]-2-methoxycarbonyl-5-methylphenoxy]-2-(3-fluoro-4-methylphenyl)ethyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 637.75 g/mol, XLogP of 5.76, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-[(2S)-2-[4-[(1-ethylpyrazol-3-yl)carbamoyl]-2-methoxycarbonyl-5-methylphenoxy]-2-(3-fluoro-4-methylphenyl)ethyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 178149444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).