tert-butyl (2S,4R)-4-[4-bromo-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-2-[[3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]carbamoyl]pyrrolidine-1-carboxylate

C31H45BrF2N6O8 — CID 176621650

IUPACtert-butyl (2S,4R)-4-[4-bromo-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-2-[[3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCOCCN1CCC(NC(=O)[C@@H]2C[C@@H](Nc3c(C(=O)N4C[C@@H](C)O[C@@H](C)C4)cc(Br)cc3[N+](=O)[O-])CN2C(=O)OC(C)(C)C)C(F)(F)C1
InChIInChI=1S/C31H45BrF2N6O8/c1-18-14-38(15-19(2)47-18)28(42)22-11-20(32)12-23(40(44)45)26(22)35-21-13-24(39(16-21)29(43)48-30(3,4)5)27(41)36-25-7-8-37(9-10-46-6)17-31(25,33)34/h11-12,18-19,21,24-25,35H,7-10,13-17H2,1-6H3,(H,36,41)/t18-,19+,21-,24+,25?/m1/s1
InChIKeyCUDSWNMGJRXKKM-LEGACYAQSA-N
MW747.63 g/mol
LogP3.87
Rot. Bonds9

About tert-butyl (2S,4R)-4-[4-bromo-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-2-[[3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-[4-bromo-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-2-[[3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 176621650) has the molecular formula C31H45BrF2N6O8 and a molecular weight of 747.63 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-[4-bromo-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-2-[[3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-[4-bromo-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-2-[[3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID176621650
Molecular FormulaC31H45BrF2N6O8
Molecular Weight747.63 g/mol
Exact Mass746.25
IUPAC Nametert-butyl (2S,4R)-4-[4-bromo-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-2-[[3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCOCCN1CCC(NC(=O)[C@@H]2C[C@@H](Nc3c(C(=O)N4C[C@@H](C)O[C@@H](C)C4)cc(Br)cc3[N+](=O)[O-])CN2C(=O)OC(C)(C)C)C(F)(F)C1
InChIInChI=1S/C31H45BrF2N6O8/c1-18-14-38(15-19(2)47-18)28(42)22-11-20(32)12-23(40(44)45)26(22)35-21-13-24(39(16-21)29(43)48-30(3,4)5)27(41)36-25-7-8-37(9-10-46-6)17-31(25,33)34/h11-12,18-19,21,24-25,35H,7-10,13-17H2,1-6H3,(H,36,41)/t18-,19+,21-,24+,25?/m1/s1
InChIKeyCUDSWNMGJRXKKM-LEGACYAQSA-N
XLogP3.87
TPSA155.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500747.63
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-N-[3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidine-2-carboxamide
CID 171773906
(2S,4R)-4-[4-bromo-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-N-[4-bromo-1-(2-methoxyethyl)pyrazol-3-yl]-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidine-2-carboxamide
CID 171773910
(2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-1-[5-(methylamino)pyridine-3-carbonyl]-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
CID 175680902
tert-butyl N-[(1S,2R)-2-[4-bromo-2-(4,4-difluoropiperidine-1-carbonyl)-6-nitroanilino]cyclohexyl]carbamate
CID 176621426
tert-butyl N-[(1S,2R)-2-[4-bromo-2-nitro-6-(pyrrolidine-1-carbonyl)anilino]cyclohexyl]carbamate
CID 176621299
[(2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-2-isocyanopyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
CID 176621638
(2S,4R)-4-[4-bromo-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-N-(4-chloro-1-methylindazol-5-yl)-1-[5-(methylamino)pyridine-3-carbonyl]pyrrolidine-2-carboxamide
CID 175680938
(2S,4R)-4-[4-bromo-2-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-N-(1,2-oxazol-4-yl)pyrrolidine-2-carboxamide
CID 176621440
[(3R)-3-[4-bromo-2-[(2R,6S)-2-methyl-6-(trifluoromethyl)morpholine-4-carbonyl]-6-nitroanilino]piperidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
CID 176621396
[2-[[(1R,2S)-2-aminocyclohexyl]amino]-5-bromo-3-nitrophenyl]-(3,3-difluoroazetidin-1-yl)methanone
CID 176621327
[4-[4-bromo-2-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]-6-nitroanilino]-3,3-difluoropyrrolidin-1-yl]-[5-(methylamino)-3-pyridinyl]methanone
CID 175680633
[5-bromo-3-nitro-2-[(1,4,4-trimethylpyrrolidin-3-yl)amino]phenyl]-morpholin-4-ylmethanone
CID 175632347

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-[4-bromo-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-2-[[3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-[4-bromo-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-2-[[3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 176621650) is tert-butyl (2S,4R)-4-[4-bromo-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-2-[[3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-[4-bromo-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-2-[[3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-[4-bromo-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-2-[[3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]carbamoyl]pyrrolidine-1-carboxylate is COCCN1CCC(NC(=O)[C@@H]2C[C@@H](Nc3c(C(=O)N4C[C@@H](C)O[C@@H](C)C4)cc(Br)cc3[N+](=O)[O-])CN2C(=O)OC(C)(C)C)C(F)(F)C1.
What is the InChIKey of tert-butyl (2S,4R)-4-[4-bromo-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-2-[[3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is CUDSWNMGJRXKKM-LEGACYAQSA-N. The full InChI is InChI=1S/C31H45BrF2N6O8/c1-18-14-38(15-19(2)47-18)28(42)22-11-20(32)12-23(40(44)45)26(22)35-21-13-24(39(16-21)29(43)48-30(3,4)5)27(41)36-25-7-8-37(9-10-46-6)17-31(25,33)34/h11-12,18-19,21,24-25,35H,7-10,13-17H2,1-6H3,(H,36,41)/t18-,19+,21-,24+,25?/m1/s1.
What are the key properties of tert-butyl (2S,4R)-4-[4-bromo-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-2-[[3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-[4-bromo-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-2-[[3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 747.63 g/mol, XLogP of 3.87, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-[4-bromo-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-nitroanilino]-2-[[3,3-difluoro-1-(2-methoxyethyl)piperidin-4-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 176621650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).