tert-butyl 4-[(3R)-4-[(2S,4R)-2-[benzyl(ethyl)carbamoyl]-4-[(4-bromo-2-fluorophenyl)methoxy]pyrrolidin-1-yl]-3-(methanesulfonamido)-4-oxobutyl]piperidine-1-carboxylate

C36H50BrFN4O7S — CID 59765412

IUPACtert-butyl 4-[(3R)-4-[(2S,4R)-2-[benzyl(ethyl)carbamoyl]-4-[(4-bromo-2-fluorophenyl)methoxy]pyrrolidin-1-yl]-3-(methanesulfonamido)-4-oxobutyl]piperidine-1-carboxylate
SMILESCCN(Cc1ccccc1)C(=O)[C@@H]1C[C@@H](OCc2ccc(Br)cc2F)CN1C(=O)[C@@H](CCC1CCN(C(=O)OC(C)(C)C)CC1)NS(C)(=O)=O
InChIInChI=1S/C36H50BrFN4O7S/c1-6-40(22-26-10-8-7-9-11-26)34(44)32-21-29(48-24-27-13-14-28(37)20-30(27)38)23-42(32)33(43)31(39-50(5,46)47)15-12-25-16-18-41(19-17-25)35(45)49-36(2,3)4/h7-11,13-14,20,25,29,31-32,39H,6,12,15-19,21-24H2,1-5H3/t29-,31-,32+/m1/s1
InChIKeyLOMNFMBBIFLLLQ-UVQPCEMDSA-N
MW781.79 g/mol
LogP5.47
Rot. Bonds13

About tert-butyl 4-[(3R)-4-[(2S,4R)-2-[benzyl(ethyl)carbamoyl]-4-[(4-bromo-2-fluorophenyl)methoxy]pyrrolidin-1-yl]-3-(methanesulfonamido)-4-oxobutyl]piperidine-1-carboxylate

tert-butyl 4-[(3R)-4-[(2S,4R)-2-[benzyl(ethyl)carbamoyl]-4-[(4-bromo-2-fluorophenyl)methoxy]pyrrolidin-1-yl]-3-(methanesulfonamido)-4-oxobutyl]piperidine-1-carboxylate (PubChem CID 59765412) has the molecular formula C36H50BrFN4O7S and a molecular weight of 781.79 g/mol. Its IUPAC name is tert-butyl 4-[(3R)-4-[(2S,4R)-2-[benzyl(ethyl)carbamoyl]-4-[(4-bromo-2-fluorophenyl)methoxy]pyrrolidin-1-yl]-3-(methanesulfonamido)-4-oxobutyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3R)-4-[(2S,4R)-2-[benzyl(ethyl)carbamoyl]-4-[(4-bromo-2-fluorophenyl)methoxy]pyrrolidin-1-yl]-3-(methanesulfonamido)-4-oxobutyl]piperidine-1-carboxylate
PubChem CID59765412
Molecular FormulaC36H50BrFN4O7S
Molecular Weight781.79 g/mol
Exact Mass780.26
IUPAC Nametert-butyl 4-[(3R)-4-[(2S,4R)-2-[benzyl(ethyl)carbamoyl]-4-[(4-bromo-2-fluorophenyl)methoxy]pyrrolidin-1-yl]-3-(methanesulfonamido)-4-oxobutyl]piperidine-1-carboxylate
SMILESCCN(Cc1ccccc1)C(=O)[C@@H]1C[C@@H](OCc2ccc(Br)cc2F)CN1C(=O)[C@@H](CCC1CCN(C(=O)OC(C)(C)C)CC1)NS(C)(=O)=O
InChIInChI=1S/C36H50BrFN4O7S/c1-6-40(22-26-10-8-7-9-11-26)34(44)32-21-29(48-24-27-13-14-28(37)20-30(27)38)23-42(32)33(43)31(39-50(5,46)47)15-12-25-16-18-41(19-17-25)35(45)49-36(2,3)4/h7-11,13-14,20,25,29,31-32,39H,6,12,15-19,21-24H2,1-5H3/t29-,31-,32+/m1/s1
InChIKeyLOMNFMBBIFLLLQ-UVQPCEMDSA-N
XLogP5.47
TPSA125.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.79
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[(3R)-4-[(2S,4R)-2-[benzyl(ethyl)carbamoyl]-4-[(4-bromo-2-fluorophenyl)methoxy]pyrrolidin-1-yl]-3-(methanesulfonamido)-4-oxobutyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3R)-4-[(2S,4R)-2-[benzyl(ethyl)carbamoyl]-4-[(4-bromo-2-fluorophenyl)methoxy]pyrrolidin-1-yl]-3-(methanesulfonamido)-4-oxobutyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3R)-4-[(2S,4R)-2-[benzyl(ethyl)carbamoyl]-4-[(4-bromo-2-fluorophenyl)methoxy]pyrrolidin-1-yl]-3-(methanesulfonamido)-4-oxobutyl]piperidine-1-carboxylate (CID 59765412) is tert-butyl 4-[(3R)-4-[(2S,4R)-2-[benzyl(ethyl)carbamoyl]-4-[(4-bromo-2-fluorophenyl)methoxy]pyrrolidin-1-yl]-3-(methanesulfonamido)-4-oxobutyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3R)-4-[(2S,4R)-2-[benzyl(ethyl)carbamoyl]-4-[(4-bromo-2-fluorophenyl)methoxy]pyrrolidin-1-yl]-3-(methanesulfonamido)-4-oxobutyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3R)-4-[(2S,4R)-2-[benzyl(ethyl)carbamoyl]-4-[(4-bromo-2-fluorophenyl)methoxy]pyrrolidin-1-yl]-3-(methanesulfonamido)-4-oxobutyl]piperidine-1-carboxylate is CCN(Cc1ccccc1)C(=O)[C@@H]1C[C@@H](OCc2ccc(Br)cc2F)CN1C(=O)[C@@H](CCC1CCN(C(=O)OC(C)(C)C)CC1)NS(C)(=O)=O.
What is the InChIKey of tert-butyl 4-[(3R)-4-[(2S,4R)-2-[benzyl(ethyl)carbamoyl]-4-[(4-bromo-2-fluorophenyl)methoxy]pyrrolidin-1-yl]-3-(methanesulfonamido)-4-oxobutyl]piperidine-1-carboxylate?
The InChIKey is LOMNFMBBIFLLLQ-UVQPCEMDSA-N. The full InChI is InChI=1S/C36H50BrFN4O7S/c1-6-40(22-26-10-8-7-9-11-26)34(44)32-21-29(48-24-27-13-14-28(37)20-30(27)38)23-42(32)33(43)31(39-50(5,46)47)15-12-25-16-18-41(19-17-25)35(45)49-36(2,3)4/h7-11,13-14,20,25,29,31-32,39H,6,12,15-19,21-24H2,1-5H3/t29-,31-,32+/m1/s1.
What are the key properties of tert-butyl 4-[(3R)-4-[(2S,4R)-2-[benzyl(ethyl)carbamoyl]-4-[(4-bromo-2-fluorophenyl)methoxy]pyrrolidin-1-yl]-3-(methanesulfonamido)-4-oxobutyl]piperidine-1-carboxylate?
tert-butyl 4-[(3R)-4-[(2S,4R)-2-[benzyl(ethyl)carbamoyl]-4-[(4-bromo-2-fluorophenyl)methoxy]pyrrolidin-1-yl]-3-(methanesulfonamido)-4-oxobutyl]piperidine-1-carboxylate has a molecular weight of 781.79 g/mol, XLogP of 5.47, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3R)-4-[(2S,4R)-2-[benzyl(ethyl)carbamoyl]-4-[(4-bromo-2-fluorophenyl)methoxy]pyrrolidin-1-yl]-3-(methanesulfonamido)-4-oxobutyl]piperidine-1-carboxylate is sourced from PubChem (CID 59765412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).