benzyl acetate;benzyl N-[3-[(3S)-1-(6-bromo-3-carbamoyl-2-pyridinyl)-5,5-dimethylpyrrolidin-3-yl]propyl]carbamate;3-[(3S)-1-(6-bromo-3-carbamoyl-2-pyridinyl)-5,5-dimethylpyrrolidin-3-yl]propyl methanesulfonate;6-bromo-2-[(4S)-4-[3-(diformylamino)propyl]-2,2-dimethylpyrrolidin-1-yl]pyridine-3-carboxamide;6-bromo-2-[(4S)-4-(3-formamidopropyl)-2,2-dimethylpyrrolidin-1-yl]pyridine-3-carboxamide;6-bromo-2-[(4S)-4-(3-hydroxypropyl)-2,2-dimethylpyrrolidin-1-yl]pyridine-3-carboxamide

C96H131Br5N18O16S — CID 159731105

IUPACbenzyl acetate;benzyl N-[3-[(3S)-1-(6-bromo-3-carbamoyl-2-pyridinyl)-5,5-dimethylpyrrolidin-3-yl]propyl]carbamate;3-[(3S)-1-(6-bromo-3-carbamoyl-2-pyridinyl)-5,5-dimethylpyrrolidin-3-yl]propyl methanesulfonate;6-bromo-2-[(4S)-4-[3-(diformylamino)propyl]-2,2-dimethylpyrrolidin-1-yl]pyridine-3-carboxamide;6-bromo-2-[(4S)-4-(3-formamidopropyl)-2,2-dimethylpyrrolidin-1-yl]pyridine-3-carboxamide;6-bromo-2-[(4S)-4-(3-hydroxypropyl)-2,2-dimethylpyrrolidin-1-yl]pyridine-3-carboxamide
SMILESCC(=O)OCc1ccccc1.CC1(C)C[C@H](CCCN(C=O)C=O)CN1c1nc(Br)ccc1C(N)=O.CC1(C)C[C@H](CCCNC(=O)OCc2ccccc2)CN1c1nc(Br)ccc1C(N)=O.CC1(C)C[C@H](CCCNC=O)CN1c1nc(Br)ccc1C(N)=O.CC1(C)C[C@H](CCCO)CN1c1nc(Br)ccc1C(N)=O.CC1(C)C[C@H](CCCOS(C)(=O)=O)CN1c1nc(Br)ccc1C(N)=O
InChIInChI=1S/C23H29BrN4O3.C17H23BrN4O3.C16H23BrN4O2.C16H24BrN3O4S.C15H22BrN3O2.C9H10O2/c1-23(2)13-17(14-28(23)21-18(20(25)29)10-11-19(24)27-21)9-6-12-26-22(30)31-15-16-7-4-3-5-8-16;1-17(2)8-12(4-3-7-21(10-23)11-24)9-22(17)16-13(15(19)25)5-6-14(18)20-16;1-16(2)8-11(4-3-7-19-10-22)9-21(16)15-12(14(18)23)5-6-13(17)20-15;1-16(2)9-11(5-4-8-24-25(3,22)23)10-20(16)15-12(14(18)21)6-7-13(17)19-15;1-15(2)8-10(4-3-7-20)9-19(15)14-11(13(17)21)5-6-12(16)18-14;1-8(10)11-7-9-5-3-2-4-6-9/h3-5,7-8,10-11,17H,6,9,12-15H2,1-2H3,(H2,25,29)(H,26,30);5-6,10-12H,3-4,7-9H2,1-2H3,(H2,19,25);5-6,10-11H,3-4,7-9H2,1-2H3,(H2,18,23)(H,19,22);6-7,11H,4-5,8-10H2,1-3H3,(H2,18,21);5-6,10,20H,3-4,7-9H2,1-2H3,(H2,17,21);2-6H,7H2,1H3/t17-;12-;2*11-;10-;/m00000./s1
InChIKeyNBFZYYXYSDNQMP-KEKKJFHTSA-N
MW2224.80 g/mol
LogP14.65
Rot. Bonds37

About benzyl acetate;benzyl N-[3-[(3S)-1-(6-bromo-3-carbamoyl-2-pyridinyl)-5,5-dimethylpyrrolidin-3-yl]propyl]carbamate;3-[(3S)-1-(6-bromo-3-carbamoyl-2-pyridinyl)-5,5-dimethylpyrrolidin-3-yl]propyl methanesulfonate;6-bromo-2-[(4S)-4-[3-(diformylamino)propyl]-2,2-dimethylpyrrolidin-1-yl]pyridine-3-carboxamide;6-bromo-2-[(4S)-4-(3-formamidopropyl)-2,2-dimethylpyrrolidin-1-yl]pyridine-3-carboxamide;6-bromo-2-[(4S)-4-(3-hydroxypropyl)-2,2-dimethylpyrrolidin-1-yl]pyridine-3-carboxamide

benzyl acetate;benzyl N-[3-[(3S)-1-(6-bromo-3-carbamoyl-2-pyridinyl)-5,5-dimethylpyrrolidin-3-yl]propyl]carbamate;3-[(3S)-1-(6-bromo-3-carbamoyl-2-pyridinyl)-5,5-dimethylpyrrolidin-3-yl]propyl methanesulfonate;6-bromo-2-[(4S)-4-[3-(diformylamino)propyl]-2,2-dimethylpyrrolidin-1-yl]pyridine-3-carboxamide;6-bromo-2-[(4S)-4-(3-formamidopropyl)-2,2-dimethylpyrrolidin-1-yl]pyridine-3-carboxamide;6-bromo-2-[(4S)-4-(3-hydroxypropyl)-2,2-dimethylpyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 159731105) has the molecular formula C96H131Br5N18O16S and a molecular weight of 2224.80 g/mol. Its IUPAC name is benzyl acetate;benzyl N-[3-[(3S)-1-(6-bromo-3-carbamoyl-2-pyridinyl)-5,5-dimethylpyrrolidin-3-yl]propyl]carbamate;3-[(3S)-1-(6-bromo-3-carbamoyl-2-pyridinyl)-5,5-dimethylpyrrolidin-3-yl]propyl methanesulfonate;6-bromo-2-[(4S)-4-[3-(diformylamino)propyl]-2,2-dimethylpyrrolidin-1-yl]pyridine-3-carboxamide;6-bromo-2-[(4S)-4-(3-formamidopropyl)-2,2-dimethylpyrrolidin-1-yl]pyridine-3-carboxamide;6-bromo-2-[(4S)-4-(3-hydroxypropyl)-2,2-dimethylpyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Namebenzyl acetate;benzyl N-[3-[(3S)-1-(6-bromo-3-carbamoyl-2-pyridinyl)-5,5-dimethylpyrrolidin-3-yl]propyl]carbamate;3-[(3S)-1-(6-bromo-3-carbamoyl-2-pyridinyl)-5,5-dimethylpyrrolidin-3-yl]propyl methanesulfonate;6-bromo-2-[(4S)-4-[3-(diformylamino)propyl]-2,2-dimethylpyrrolidin-1-yl]pyridine-3-carboxamide;6-bromo-2-[(4S)-4-(3-formamidopropyl)-2,2-dimethylpyrrolidin-1-yl]pyridine-3-carboxamide;6-bromo-2-[(4S)-4-(3-hydroxypropyl)-2,2-dimethylpyrrolidin-1-yl]pyridine-3-carboxamide
PubChem CID159731105
Molecular FormulaC96H131Br5N18O16S
Molecular Weight2224.80 g/mol
Exact Mass2218.56
IUPAC Namebenzyl acetate;benzyl N-[3-[(3S)-1-(6-bromo-3-carbamoyl-2-pyridinyl)-5,5-dimethylpyrrolidin-3-yl]propyl]carbamate;3-[(3S)-1-(6-bromo-3-carbamoyl-2-pyridinyl)-5,5-dimethylpyrrolidin-3-yl]propyl methanesulfonate;6-bromo-2-[(4S)-4-[3-(diformylamino)propyl]-2,2-dimethylpyrrolidin-1-yl]pyridine-3-carboxamide;6-bromo-2-[(4S)-4-(3-formamidopropyl)-2,2-dimethylpyrrolidin-1-yl]pyridine-3-carboxamide;6-bromo-2-[(4S)-4-(3-hydroxypropyl)-2,2-dimethylpyrrolidin-1-yl]pyridine-3-carboxamide
SMILESCC(=O)OCc1ccccc1.CC1(C)C[C@H](CCCN(C=O)C=O)CN1c1nc(Br)ccc1C(N)=O.CC1(C)C[C@H](CCCNC(=O)OCc2ccccc2)CN1c1nc(Br)ccc1C(N)=O.CC1(C)C[C@H](CCCNC=O)CN1c1nc(Br)ccc1C(N)=O.CC1(C)C[C@H](CCCO)CN1c1nc(Br)ccc1C(N)=O.CC1(C)C[C@H](CCCOS(C)(=O)=O)CN1c1nc(Br)ccc1C(N)=O
InChIInChI=1S/C23H29BrN4O3.C17H23BrN4O3.C16H23BrN4O2.C16H24BrN3O4S.C15H22BrN3O2.C9H10O2/c1-23(2)13-17(14-28(23)21-18(20(25)29)10-11-19(24)27-21)9-6-12-26-22(30)31-15-16-7-4-3-5-8-16;1-17(2)8-12(4-3-7-21(10-23)11-24)9-22(17)16-13(15(19)25)5-6-14(18)20-16;1-16(2)8-11(4-3-7-19-10-22)9-21(16)15-12(14(18)23)5-6-13(17)20-15;1-16(2)9-11(5-4-8-24-25(3,22)23)10-20(16)15-12(14(18)21)6-7-13(17)19-15;1-15(2)8-10(4-3-7-20)9-19(15)14-11(13(17)21)5-6-12(16)18-14;1-8(10)11-7-9-5-3-2-4-6-9/h3-5,7-8,10-11,17H,6,9,12-15H2,1-2H3,(H2,25,29)(H,26,30);5-6,10-12H,3-4,7-9H2,1-2H3,(H2,19,25);5-6,10-11H,3-4,7-9H2,1-2H3,(H2,18,23)(H,19,22);6-7,11H,4-5,8-10H2,1-3H3,(H2,18,21);5-6,10,20H,3-4,7-9H2,1-2H3,(H2,17,21);2-6H,7H2,1H3/t17-;12-;2*11-;10-;/m00000./s1
InChIKeyNBFZYYXYSDNQMP-KEKKJFHTSA-N
XLogP14.65
TPSA490.81 Ų
H-Bond Donors8
H-Bond Acceptors26
Rotatable Bonds37
Heavy Atoms136
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002224.80
LogP ≤ 514.65
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze benzyl acetate;benzyl N-[3-[(3S)-1-(6-bromo-3-carbamoyl-2-pyridinyl)-5,5-dimethylpyrrolidin-3-yl]propyl]carbamate;3-[(3S)-1-(6-bromo-3-carbamoyl-2-pyridinyl)-5,5-dimethylpyrrolidin-3-yl]propyl methanesulfonate;6-bromo-2-[(4S)-4-[3-(diformylamino)propyl]-2,2-dimethylpyrrolidin-1-yl]pyridine-3-carboxamide;6-bromo-2-[(4S)-4-(3-formamidopropyl)-2,2-dimethylpyrrolidin-1-yl]pyridine-3-carboxamide;6-bromo-2-[(4S)-4-(3-hydroxypropyl)-2,2-dimethylpyrrolidin-1-yl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl acetate;benzyl N-[3-[(3S)-1-(6-bromo-3-carbamoyl-2-pyridinyl)-5,5-dimethylpyrrolidin-3-yl]propyl]carbamate;3-[(3S)-1-(6-bromo-3-carbamoyl-2-pyridinyl)-5,5-dimethylpyrrolidin-3-yl]propyl methanesulfonate;6-bromo-2-[(4S)-4-[3-(diformylamino)propyl]-2,2-dimethylpyrrolidin-1-yl]pyridine-3-carboxamide;6-bromo-2-[(4S)-4-(3-formamidopropyl)-2,2-dimethylpyrrolidin-1-yl]pyridine-3-carboxamide;6-bromo-2-[(4S)-4-(3-hydroxypropyl)-2,2-dimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of benzyl acetate;benzyl N-[3-[(3S)-1-(6-bromo-3-carbamoyl-2-pyridinyl)-5,5-dimethylpyrrolidin-3-yl]propyl]carbamate;3-[(3S)-1-(6-bromo-3-carbamoyl-2-pyridinyl)-5,5-dimethylpyrrolidin-3-yl]propyl methanesulfonate;6-bromo-2-[(4S)-4-[3-(diformylamino)propyl]-2,2-dimethylpyrrolidin-1-yl]pyridine-3-carboxamide;6-bromo-2-[(4S)-4-(3-formamidopropyl)-2,2-dimethylpyrrolidin-1-yl]pyridine-3-carboxamide;6-bromo-2-[(4S)-4-(3-hydroxypropyl)-2,2-dimethylpyrrolidin-1-yl]pyridine-3-carboxamide (CID 159731105) is benzyl acetate;benzyl N-[3-[(3S)-1-(6-bromo-3-carbamoyl-2-pyridinyl)-5,5-dimethylpyrrolidin-3-yl]propyl]carbamate;3-[(3S)-1-(6-bromo-3-carbamoyl-2-pyridinyl)-5,5-dimethylpyrrolidin-3-yl]propyl methanesulfonate;6-bromo-2-[(4S)-4-[3-(diformylamino)propyl]-2,2-dimethylpyrrolidin-1-yl]pyridine-3-carboxamide;6-bromo-2-[(4S)-4-(3-formamidopropyl)-2,2-dimethylpyrrolidin-1-yl]pyridine-3-carboxamide;6-bromo-2-[(4S)-4-(3-hydroxypropyl)-2,2-dimethylpyrrolidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for benzyl acetate;benzyl N-[3-[(3S)-1-(6-bromo-3-carbamoyl-2-pyridinyl)-5,5-dimethylpyrrolidin-3-yl]propyl]carbamate;3-[(3S)-1-(6-bromo-3-carbamoyl-2-pyridinyl)-5,5-dimethylpyrrolidin-3-yl]propyl methanesulfonate;6-bromo-2-[(4S)-4-[3-(diformylamino)propyl]-2,2-dimethylpyrrolidin-1-yl]pyridine-3-carboxamide;6-bromo-2-[(4S)-4-(3-formamidopropyl)-2,2-dimethylpyrrolidin-1-yl]pyridine-3-carboxamide;6-bromo-2-[(4S)-4-(3-hydroxypropyl)-2,2-dimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for benzyl acetate;benzyl N-[3-[(3S)-1-(6-bromo-3-carbamoyl-2-pyridinyl)-5,5-dimethylpyrrolidin-3-yl]propyl]carbamate;3-[(3S)-1-(6-bromo-3-carbamoyl-2-pyridinyl)-5,5-dimethylpyrrolidin-3-yl]propyl methanesulfonate;6-bromo-2-[(4S)-4-[3-(diformylamino)propyl]-2,2-dimethylpyrrolidin-1-yl]pyridine-3-carboxamide;6-bromo-2-[(4S)-4-(3-formamidopropyl)-2,2-dimethylpyrrolidin-1-yl]pyridine-3-carboxamide;6-bromo-2-[(4S)-4-(3-hydroxypropyl)-2,2-dimethylpyrrolidin-1-yl]pyridine-3-carboxamide is CC(=O)OCc1ccccc1.CC1(C)C[C@H](CCCN(C=O)C=O)CN1c1nc(Br)ccc1C(N)=O.CC1(C)C[C@H](CCCNC(=O)OCc2ccccc2)CN1c1nc(Br)ccc1C(N)=O.CC1(C)C[C@H](CCCNC=O)CN1c1nc(Br)ccc1C(N)=O.CC1(C)C[C@H](CCCO)CN1c1nc(Br)ccc1C(N)=O.CC1(C)C[C@H](CCCOS(C)(=O)=O)CN1c1nc(Br)ccc1C(N)=O.
What is the InChIKey of benzyl acetate;benzyl N-[3-[(3S)-1-(6-bromo-3-carbamoyl-2-pyridinyl)-5,5-dimethylpyrrolidin-3-yl]propyl]carbamate;3-[(3S)-1-(6-bromo-3-carbamoyl-2-pyridinyl)-5,5-dimethylpyrrolidin-3-yl]propyl methanesulfonate;6-bromo-2-[(4S)-4-[3-(diformylamino)propyl]-2,2-dimethylpyrrolidin-1-yl]pyridine-3-carboxamide;6-bromo-2-[(4S)-4-(3-formamidopropyl)-2,2-dimethylpyrrolidin-1-yl]pyridine-3-carboxamide;6-bromo-2-[(4S)-4-(3-hydroxypropyl)-2,2-dimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
The InChIKey is NBFZYYXYSDNQMP-KEKKJFHTSA-N. The full InChI is InChI=1S/C23H29BrN4O3.C17H23BrN4O3.C16H23BrN4O2.C16H24BrN3O4S.C15H22BrN3O2.C9H10O2/c1-23(2)13-17(14-28(23)21-18(20(25)29)10-11-19(24)27-21)9-6-12-26-22(30)31-15-16-7-4-3-5-8-16;1-17(2)8-12(4-3-7-21(10-23)11-24)9-22(17)16-13(15(19)25)5-6-14(18)20-16;1-16(2)8-11(4-3-7-19-10-22)9-21(16)15-12(14(18)23)5-6-13(17)20-15;1-16(2)9-11(5-4-8-24-25(3,22)23)10-20(16)15-12(14(18)21)6-7-13(17)19-15;1-15(2)8-10(4-3-7-20)9-19(15)14-11(13(17)21)5-6-12(16)18-14;1-8(10)11-7-9-5-3-2-4-6-9/h3-5,7-8,10-11,17H,6,9,12-15H2,1-2H3,(H2,25,29)(H,26,30);5-6,10-12H,3-4,7-9H2,1-2H3,(H2,19,25);5-6,10-11H,3-4,7-9H2,1-2H3,(H2,18,23)(H,19,22);6-7,11H,4-5,8-10H2,1-3H3,(H2,18,21);5-6,10,20H,3-4,7-9H2,1-2H3,(H2,17,21);2-6H,7H2,1H3/t17-;12-;2*11-;10-;/m00000./s1.
What are the key properties of benzyl acetate;benzyl N-[3-[(3S)-1-(6-bromo-3-carbamoyl-2-pyridinyl)-5,5-dimethylpyrrolidin-3-yl]propyl]carbamate;3-[(3S)-1-(6-bromo-3-carbamoyl-2-pyridinyl)-5,5-dimethylpyrrolidin-3-yl]propyl methanesulfonate;6-bromo-2-[(4S)-4-[3-(diformylamino)propyl]-2,2-dimethylpyrrolidin-1-yl]pyridine-3-carboxamide;6-bromo-2-[(4S)-4-(3-formamidopropyl)-2,2-dimethylpyrrolidin-1-yl]pyridine-3-carboxamide;6-bromo-2-[(4S)-4-(3-hydroxypropyl)-2,2-dimethylpyrrolidin-1-yl]pyridine-3-carboxamide?
benzyl acetate;benzyl N-[3-[(3S)-1-(6-bromo-3-carbamoyl-2-pyridinyl)-5,5-dimethylpyrrolidin-3-yl]propyl]carbamate;3-[(3S)-1-(6-bromo-3-carbamoyl-2-pyridinyl)-5,5-dimethylpyrrolidin-3-yl]propyl methanesulfonate;6-bromo-2-[(4S)-4-[3-(diformylamino)propyl]-2,2-dimethylpyrrolidin-1-yl]pyridine-3-carboxamide;6-bromo-2-[(4S)-4-(3-formamidopropyl)-2,2-dimethylpyrrolidin-1-yl]pyridine-3-carboxamide;6-bromo-2-[(4S)-4-(3-hydroxypropyl)-2,2-dimethylpyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 2224.80 g/mol, XLogP of 14.65, 37 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl acetate;benzyl N-[3-[(3S)-1-(6-bromo-3-carbamoyl-2-pyridinyl)-5,5-dimethylpyrrolidin-3-yl]propyl]carbamate;3-[(3S)-1-(6-bromo-3-carbamoyl-2-pyridinyl)-5,5-dimethylpyrrolidin-3-yl]propyl methanesulfonate;6-bromo-2-[(4S)-4-[3-(diformylamino)propyl]-2,2-dimethylpyrrolidin-1-yl]pyridine-3-carboxamide;6-bromo-2-[(4S)-4-(3-formamidopropyl)-2,2-dimethylpyrrolidin-1-yl]pyridine-3-carboxamide;6-bromo-2-[(4S)-4-(3-hydroxypropyl)-2,2-dimethylpyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 159731105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).