tert-butyl N-[(2S)-1-[(2S)-2-[[(2S,3S)-1-(1-benzothiophen-3-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C27H36F3N3O5S — CID 59985239

IUPACtert-butyl N-[(2S)-1-[(2S)-2-[[(2S,3S)-1-(1-benzothiophen-3-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1csc2ccccc12)[C@H](O)C(F)(F)F
InChIInChI=1S/C27H36F3N3O5S/c1-15(2)21(32-25(37)38-26(3,4)5)24(36)33-12-8-10-19(33)23(35)31-18(22(34)27(28,29)30)13-16-14-39-20-11-7-6-9-17(16)20/h6-7,9,11,14-15,18-19,21-22,34H,8,10,12-13H2,1-5H3,(H,31,35)(H,32,37)/t18-,19-,21-,22-/m0/s1
InChIKeyYCQHKBBSHCIIGZ-LGGPRVQUSA-N
MW571.66 g/mol
LogP4.39
Rot. Bonds8

About tert-butyl N-[(2S)-1-[(2S)-2-[[(2S,3S)-1-(1-benzothiophen-3-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S)-2-[[(2S,3S)-1-(1-benzothiophen-3-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 59985239) has the molecular formula C27H36F3N3O5S and a molecular weight of 571.66 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S)-2-[[(2S,3S)-1-(1-benzothiophen-3-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(2S)-2-[[(2S,3S)-1-(1-benzothiophen-3-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID59985239
Molecular FormulaC27H36F3N3O5S
Molecular Weight571.66 g/mol
Exact Mass571.23
IUPAC Nametert-butyl N-[(2S)-1-[(2S)-2-[[(2S,3S)-1-(1-benzothiophen-3-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1csc2ccccc12)[C@H](O)C(F)(F)F
InChIInChI=1S/C27H36F3N3O5S/c1-15(2)21(32-25(37)38-26(3,4)5)24(36)33-12-8-10-19(33)23(35)31-18(22(34)27(28,29)30)13-16-14-39-20-11-7-6-9-17(16)20/h6-7,9,11,14-15,18-19,21-22,34H,8,10,12-13H2,1-5H3,(H,31,35)(H,32,37)/t18-,19-,21-,22-/m0/s1
InChIKeyYCQHKBBSHCIIGZ-LGGPRVQUSA-N
XLogP4.39
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.66
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2S)-1-[(2S)-2-[[(2S,3S)-1-(1-benzothiophen-3-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S)-2-[[(2S,3S)-1-(1-benzothiophen-3-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(2S)-2-[[(2S,3S)-1-(1-benzothiophen-3-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 59985239) is tert-butyl N-[(2S)-1-[(2S)-2-[[(2S,3S)-1-(1-benzothiophen-3-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S)-2-[[(2S,3S)-1-(1-benzothiophen-3-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(2S)-2-[[(2S,3S)-1-(1-benzothiophen-3-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1csc2ccccc12)[C@H](O)C(F)(F)F.
What is the InChIKey of tert-butyl N-[(2S)-1-[(2S)-2-[[(2S,3S)-1-(1-benzothiophen-3-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is YCQHKBBSHCIIGZ-LGGPRVQUSA-N. The full InChI is InChI=1S/C27H36F3N3O5S/c1-15(2)21(32-25(37)38-26(3,4)5)24(36)33-12-8-10-19(33)23(35)31-18(22(34)27(28,29)30)13-16-14-39-20-11-7-6-9-17(16)20/h6-7,9,11,14-15,18-19,21-22,34H,8,10,12-13H2,1-5H3,(H,31,35)(H,32,37)/t18-,19-,21-,22-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(2S)-2-[[(2S,3S)-1-(1-benzothiophen-3-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(2S)-2-[[(2S,3S)-1-(1-benzothiophen-3-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 571.66 g/mol, XLogP of 4.39, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(2S)-2-[[(2S,3S)-1-(1-benzothiophen-3-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 59985239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).