(2S)-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-propanoylpyrrolidin-1-yl]-4-piperidin-1-ylbutane-1,4-dione;(3S)-3-[(2S,4R)-4-hydroxy-2-methoxycarbonylpyrrolidine-1-carbonyl]-4,4-dimethylpentanoic acid;methane

C36H65N3O10 — CID 157084614

IUPAC(2S)-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-propanoylpyrrolidin-1-yl]-4-piperidin-1-ylbutane-1,4-dione;(3S)-3-[(2S,4R)-4-hydroxy-2-methoxycarbonylpyrrolidine-1-carbonyl]-4,4-dimethylpentanoic acid;methane
SMILESC.C.CCC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](CC(=O)N1CCCCC1)C(C)(C)C.COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](CC(=O)O)C(C)(C)C
InChIInChI=1S/C20H34N2O4.C14H23NO6.2CH4/c1-5-17(24)16-11-14(23)13-22(16)19(26)15(20(2,3)4)12-18(25)21-9-7-6-8-10-21;1-14(2,3)9(6-11(17)18)12(19)15-7-8(16)5-10(15)13(20)21-4;;/h14-16,23H,5-13H2,1-4H3;8-10,16H,5-7H2,1-4H3,(H,17,18);2*1H4/t14-,15-,16+;8-,9-,10+;;/m11../s1
InChIKeyADYHVEPADCHHEV-PEMCOPIXSA-N
MW699.93 g/mol
LogP3.52
Rot. Bonds9

About (2S)-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-propanoylpyrrolidin-1-yl]-4-piperidin-1-ylbutane-1,4-dione;(3S)-3-[(2S,4R)-4-hydroxy-2-methoxycarbonylpyrrolidine-1-carbonyl]-4,4-dimethylpentanoic acid;methane

(2S)-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-propanoylpyrrolidin-1-yl]-4-piperidin-1-ylbutane-1,4-dione;(3S)-3-[(2S,4R)-4-hydroxy-2-methoxycarbonylpyrrolidine-1-carbonyl]-4,4-dimethylpentanoic acid;methane (PubChem CID 157084614) has the molecular formula C36H65N3O10 and a molecular weight of 699.93 g/mol. Its IUPAC name is (2S)-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-propanoylpyrrolidin-1-yl]-4-piperidin-1-ylbutane-1,4-dione;(3S)-3-[(2S,4R)-4-hydroxy-2-methoxycarbonylpyrrolidine-1-carbonyl]-4,4-dimethylpentanoic acid;methane.

Molecular Properties

Compound Name(2S)-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-propanoylpyrrolidin-1-yl]-4-piperidin-1-ylbutane-1,4-dione;(3S)-3-[(2S,4R)-4-hydroxy-2-methoxycarbonylpyrrolidine-1-carbonyl]-4,4-dimethylpentanoic acid;methane
PubChem CID157084614
Molecular FormulaC36H65N3O10
Molecular Weight699.93 g/mol
Exact Mass699.47
IUPAC Name(2S)-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-propanoylpyrrolidin-1-yl]-4-piperidin-1-ylbutane-1,4-dione;(3S)-3-[(2S,4R)-4-hydroxy-2-methoxycarbonylpyrrolidine-1-carbonyl]-4,4-dimethylpentanoic acid;methane
SMILESC.C.CCC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](CC(=O)N1CCCCC1)C(C)(C)C.COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](CC(=O)O)C(C)(C)C
InChIInChI=1S/C20H34N2O4.C14H23NO6.2CH4/c1-5-17(24)16-11-14(23)13-22(16)19(26)15(20(2,3)4)12-18(25)21-9-7-6-8-10-21;1-14(2,3)9(6-11(17)18)12(19)15-7-8(16)5-10(15)13(20)21-4;;/h14-16,23H,5-13H2,1-4H3;8-10,16H,5-7H2,1-4H3,(H,17,18);2*1H4/t14-,15-,16+;8-,9-,10+;;/m11../s1
InChIKeyADYHVEPADCHHEV-PEMCOPIXSA-N
XLogP3.52
TPSA182.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500699.93
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S)-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-propanoylpyrrolidin-1-yl]-4-piperidin-1-ylbutane-1,4-dione;(3S)-3-[(2S,4R)-4-hydroxy-2-methoxycarbonylpyrrolidine-1-carbonyl]-4,4-dimethylpentanoic acid;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-propanoylpyrrolidin-1-yl]-4-piperidin-1-ylbutane-1,4-dione;(3S)-3-[(2S,4R)-4-hydroxy-2-methoxycarbonylpyrrolidine-1-carbonyl]-4,4-dimethylpentanoic acid;methane?
The IUPAC name of (2S)-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-propanoylpyrrolidin-1-yl]-4-piperidin-1-ylbutane-1,4-dione;(3S)-3-[(2S,4R)-4-hydroxy-2-methoxycarbonylpyrrolidine-1-carbonyl]-4,4-dimethylpentanoic acid;methane (CID 157084614) is (2S)-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-propanoylpyrrolidin-1-yl]-4-piperidin-1-ylbutane-1,4-dione;(3S)-3-[(2S,4R)-4-hydroxy-2-methoxycarbonylpyrrolidine-1-carbonyl]-4,4-dimethylpentanoic acid;methane.
What is the SMILES notation for (2S)-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-propanoylpyrrolidin-1-yl]-4-piperidin-1-ylbutane-1,4-dione;(3S)-3-[(2S,4R)-4-hydroxy-2-methoxycarbonylpyrrolidine-1-carbonyl]-4,4-dimethylpentanoic acid;methane?
The canonical SMILES for (2S)-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-propanoylpyrrolidin-1-yl]-4-piperidin-1-ylbutane-1,4-dione;(3S)-3-[(2S,4R)-4-hydroxy-2-methoxycarbonylpyrrolidine-1-carbonyl]-4,4-dimethylpentanoic acid;methane is C.C.CCC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](CC(=O)N1CCCCC1)C(C)(C)C.COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](CC(=O)O)C(C)(C)C.
What is the InChIKey of (2S)-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-propanoylpyrrolidin-1-yl]-4-piperidin-1-ylbutane-1,4-dione;(3S)-3-[(2S,4R)-4-hydroxy-2-methoxycarbonylpyrrolidine-1-carbonyl]-4,4-dimethylpentanoic acid;methane?
The InChIKey is ADYHVEPADCHHEV-PEMCOPIXSA-N. The full InChI is InChI=1S/C20H34N2O4.C14H23NO6.2CH4/c1-5-17(24)16-11-14(23)13-22(16)19(26)15(20(2,3)4)12-18(25)21-9-7-6-8-10-21;1-14(2,3)9(6-11(17)18)12(19)15-7-8(16)5-10(15)13(20)21-4;;/h14-16,23H,5-13H2,1-4H3;8-10,16H,5-7H2,1-4H3,(H,17,18);2*1H4/t14-,15-,16+;8-,9-,10+;;/m11../s1.
What are the key properties of (2S)-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-propanoylpyrrolidin-1-yl]-4-piperidin-1-ylbutane-1,4-dione;(3S)-3-[(2S,4R)-4-hydroxy-2-methoxycarbonylpyrrolidine-1-carbonyl]-4,4-dimethylpentanoic acid;methane?
(2S)-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-propanoylpyrrolidin-1-yl]-4-piperidin-1-ylbutane-1,4-dione;(3S)-3-[(2S,4R)-4-hydroxy-2-methoxycarbonylpyrrolidine-1-carbonyl]-4,4-dimethylpentanoic acid;methane has a molecular weight of 699.93 g/mol, XLogP of 3.52, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-propanoylpyrrolidin-1-yl]-4-piperidin-1-ylbutane-1,4-dione;(3S)-3-[(2S,4R)-4-hydroxy-2-methoxycarbonylpyrrolidine-1-carbonyl]-4,4-dimethylpentanoic acid;methane is sourced from PubChem (CID 157084614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).