tert-butyl N-[4-[4-[[1-methyl-3-[(4S)-2-oxo-4-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate

C32H33F3N8O7 — CID 131735452

IUPACtert-butyl N-[4-[4-[[1-methyl-3-[(4S)-2-oxo-4-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate
SMILESCn1cc(NC(=O)c2coc(-c3ccnc(N(CC(F)(F)F)C(=O)OC(C)(C)C)c3)n2)c(N2C[C@@H](NC(=O)OCc3ccccc3)CC2=O)n1
InChIInChI=1S/C32H33F3N8O7/c1-31(2,3)50-30(47)43(18-32(33,34)35)24-12-20(10-11-36-24)28-39-23(17-48-28)27(45)38-22-15-41(4)40-26(22)42-14-21(13-25(42)44)37-29(46)49-16-19-8-6-5-7-9-19/h5-12,15,17,21H,13-14,16,18H2,1-4H3,(H,37,46)(H,38,45)/t21-/m0/s1
InChIKeyGIAIEFBEVAQQLT-NRFANRHFSA-N
MW698.66 g/mol
LogP5.06
Rot. Bonds9

About tert-butyl N-[4-[4-[[1-methyl-3-[(4S)-2-oxo-4-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate

tert-butyl N-[4-[4-[[1-methyl-3-[(4S)-2-oxo-4-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 131735452) has the molecular formula C32H33F3N8O7 and a molecular weight of 698.66 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[[1-methyl-3-[(4S)-2-oxo-4-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-[[1-methyl-3-[(4S)-2-oxo-4-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate
PubChem CID131735452
Molecular FormulaC32H33F3N8O7
Molecular Weight698.66 g/mol
Exact Mass698.24
IUPAC Nametert-butyl N-[4-[4-[[1-methyl-3-[(4S)-2-oxo-4-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate
SMILESCn1cc(NC(=O)c2coc(-c3ccnc(N(CC(F)(F)F)C(=O)OC(C)(C)C)c3)n2)c(N2C[C@@H](NC(=O)OCc3ccccc3)CC2=O)n1
InChIInChI=1S/C32H33F3N8O7/c1-31(2,3)50-30(47)43(18-32(33,34)35)24-12-20(10-11-36-24)28-39-23(17-48-28)27(45)38-22-15-41(4)40-26(22)42-14-21(13-25(42)44)37-29(46)49-16-19-8-6-5-7-9-19/h5-12,15,17,21H,13-14,16,18H2,1-4H3,(H,37,46)(H,38,45)/t21-/m0/s1
InChIKeyGIAIEFBEVAQQLT-NRFANRHFSA-N
XLogP5.06
TPSA174.02 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500698.66
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[4-[4-[[1-methyl-3-[(4S)-2-oxo-4-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-[[1-methyl-3-[(4S)-2-oxo-4-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate?
The IUPAC name of tert-butyl N-[4-[4-[[1-methyl-3-[(4S)-2-oxo-4-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate (CID 131735452) is tert-butyl N-[4-[4-[[1-methyl-3-[(4S)-2-oxo-4-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-[[1-methyl-3-[(4S)-2-oxo-4-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate?
The canonical SMILES for tert-butyl N-[4-[4-[[1-methyl-3-[(4S)-2-oxo-4-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate is Cn1cc(NC(=O)c2coc(-c3ccnc(N(CC(F)(F)F)C(=O)OC(C)(C)C)c3)n2)c(N2C[C@@H](NC(=O)OCc3ccccc3)CC2=O)n1.
What is the InChIKey of tert-butyl N-[4-[4-[[1-methyl-3-[(4S)-2-oxo-4-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate?
The InChIKey is GIAIEFBEVAQQLT-NRFANRHFSA-N. The full InChI is InChI=1S/C32H33F3N8O7/c1-31(2,3)50-30(47)43(18-32(33,34)35)24-12-20(10-11-36-24)28-39-23(17-48-28)27(45)38-22-15-41(4)40-26(22)42-14-21(13-25(42)44)37-29(46)49-16-19-8-6-5-7-9-19/h5-12,15,17,21H,13-14,16,18H2,1-4H3,(H,37,46)(H,38,45)/t21-/m0/s1.
What are the key properties of tert-butyl N-[4-[4-[[1-methyl-3-[(4S)-2-oxo-4-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate?
tert-butyl N-[4-[4-[[1-methyl-3-[(4S)-2-oxo-4-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 698.66 g/mol, XLogP of 5.06, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-[[1-methyl-3-[(4S)-2-oxo-4-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]pyrazol-4-yl]carbamoyl]-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 131735452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).