About (2S)-2-amino-4,4-dimethylpentanoic acid;(2'S,3R)-1'-[(2S)-2-amino-4,4-dimethylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;benzyl (3R)-3-[(2'S,3R)-2'-carbamoyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-5,5-dimethylhexanoate;(2'S,3R)-1'-[(2R)-5-(tert-butylamino)-2-(2,2-dimethylpropyl)-4,5-dioxopentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;2-(tert-butylamino)-2-oxoacetic acid;(4R)-N-tert-butyl-4-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-6,6-dimethyl-2-oxoheptanamide;(2S)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoic acid;(2'S,3R)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;hydrochloride
(2S)-2-amino-4,4-dimethylpentanoic acid;(2'S,3R)-1'-[(2S)-2-amino-4,4-dimethylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;benzyl (3R)-3-[(2'S,3R)-2'-carbamoyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-5,5-dimethylhexanoate;(2'S,3R)-1'-[(2R)-5-(tert-butylamino)-2-(2,2-dimethylpropyl)-4,5-dioxopentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;2-(tert-butylamino)-2-oxoacetic acid;(4R)-N-tert-butyl-4-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-6,6-dimethyl-2-oxoheptanamide;(2S)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoic acid;(2'S,3R)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;hydrochloride (PubChem CID 165069434) has the molecular formula C139H190ClN21O28
and a molecular weight of 2638.62 g/mol. Its IUPAC name is (2S)-2-amino-4,4-dimethylpentanoic acid;(2'S,3R)-1'-[(2S)-2-amino-4,4-dimethylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;benzyl (3R)-3-[(2'S,3R)-2'-carbamoyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-5,5-dimethylhexanoate;(2'S,3R)-1'-[(2R)-5-(tert-butylamino)-2-(2,2-dimethylpropyl)-4,5-dioxopentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;2-(tert-butylamino)-2-oxoacetic acid;(4R)-N-tert-butyl-4-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-6,6-dimethyl-2-oxoheptanamide;(2S)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoic acid;(2'S,3R)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;hydrochloride.
Frequently Asked Questions
What is the IUPAC name of (2S)-2-amino-4,4-dimethylpentanoic acid;(2'S,3R)-1'-[(2S)-2-amino-4,4-dimethylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;benzyl (3R)-3-[(2'S,3R)-2'-carbamoyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-5,5-dimethylhexanoate;(2'S,3R)-1'-[(2R)-5-(tert-butylamino)-2-(2,2-dimethylpropyl)-4,5-dioxopentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;2-(tert-butylamino)-2-oxoacetic acid;(4R)-N-tert-butyl-4-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-6,6-dimethyl-2-oxoheptanamide;(2S)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoic acid;(2'S,3R)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;hydrochloride?
The IUPAC name of (2S)-2-amino-4,4-dimethylpentanoic acid;(2'S,3R)-1'-[(2S)-2-amino-4,4-dimethylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;benzyl (3R)-3-[(2'S,3R)-2'-carbamoyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-5,5-dimethylhexanoate;(2'S,3R)-1'-[(2R)-5-(tert-butylamino)-2-(2,2-dimethylpropyl)-4,5-dioxopentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;2-(tert-butylamino)-2-oxoacetic acid;(4R)-N-tert-butyl-4-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-6,6-dimethyl-2-oxoheptanamide;(2S)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoic acid;(2'S,3R)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;hydrochloride (CID 165069434) is (2S)-2-amino-4,4-dimethylpentanoic acid;(2'S,3R)-1'-[(2S)-2-amino-4,4-dimethylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;benzyl (3R)-3-[(2'S,3R)-2'-carbamoyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-5,5-dimethylhexanoate;(2'S,3R)-1'-[(2R)-5-(tert-butylamino)-2-(2,2-dimethylpropyl)-4,5-dioxopentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;2-(tert-butylamino)-2-oxoacetic acid;(4R)-N-tert-butyl-4-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-6,6-dimethyl-2-oxoheptanamide;(2S)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoic acid;(2'S,3R)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-4,4-dimethylpentanoic acid;(2'S,3R)-1'-[(2S)-2-amino-4,4-dimethylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;benzyl (3R)-3-[(2'S,3R)-2'-carbamoyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-5,5-dimethylhexanoate;(2'S,3R)-1'-[(2R)-5-(tert-butylamino)-2-(2,2-dimethylpropyl)-4,5-dioxopentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;2-(tert-butylamino)-2-oxoacetic acid;(4R)-N-tert-butyl-4-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-6,6-dimethyl-2-oxoheptanamide;(2S)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoic acid;(2'S,3R)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-4,4-dimethylpentanoic acid;(2'S,3R)-1'-[(2S)-2-amino-4,4-dimethylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;benzyl (3R)-3-[(2'S,3R)-2'-carbamoyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-5,5-dimethylhexanoate;(2'S,3R)-1'-[(2R)-5-(tert-butylamino)-2-(2,2-dimethylpropyl)-4,5-dioxopentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;2-(tert-butylamino)-2-oxoacetic acid;(4R)-N-tert-butyl-4-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-6,6-dimethyl-2-oxoheptanamide;(2S)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoic acid;(2'S,3R)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;hydrochloride is CC(C)(C)C[C@H](CC(=O)C(=O)NC(C)(C)C)C(=O)N1C[C@]2(C[C@H]1C(N)=O)C(=O)Nc1ccccc12.CC(C)(C)C[C@H](CC(=O)OCc1ccccc1)C(=O)N1C[C@]2(C[C@H]1C(N)=O)C(=O)Nc1ccccc12.CC(C)(C)C[C@H](N)C(=O)N1C[C@]2(C[C@H]1C(N)=O)C(=O)Nc1ccccc12.CC(C)(C)C[C@H](N)C(=O)O.CC(C)(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)O.CC(C)(C)NC(=O)C(=O)O.Cl.NC(=O)[C@@H]1C[C@@]2(CN1)C(=O)Nc1ccccc12.[C-]#[N+][C@@H]1C[C@@]2(CN1C(=O)[C@@H](CC(=O)C(=O)NC(C)(C)C)CC(C)(C)C)C(=O)Nc1ccccc12.
What is the InChIKey of (2S)-2-amino-4,4-dimethylpentanoic acid;(2'S,3R)-1'-[(2S)-2-amino-4,4-dimethylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;benzyl (3R)-3-[(2'S,3R)-2'-carbamoyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-5,5-dimethylhexanoate;(2'S,3R)-1'-[(2R)-5-(tert-butylamino)-2-(2,2-dimethylpropyl)-4,5-dioxopentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;2-(tert-butylamino)-2-oxoacetic acid;(4R)-N-tert-butyl-4-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-6,6-dimethyl-2-oxoheptanamide;(2S)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoic acid;(2'S,3R)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;hydrochloride?
The InChIKey is NSCQRHLNOGQVBF-UMIAKFALSA-N. The full InChI is InChI=1S/C28H33N3O5.C26H36N4O5.C26H34N4O4.C19H26N4O3.C15H21NO4.C12H13N3O2.C7H15NO2.C6H11NO3.ClH/c1-27(2,3)14-19(13-23(32)36-16-18-9-5-4-6-10-18)25(34)31-17-28(15-22(31)24(29)33)20-11-7-8-12-21(20)30-26(28)35;1-24(2,3)12-15(11-19(31)21(33)29-25(4,5)6)22(34)30-14-26(13-18(30)20(27)32)16-9-7-8-10-17(16)28-23(26)35;1-24(2,3)13-16(12-19(31)21(32)29-25(4,5)6)22(33)30-15-26(14-20(30)27-7)17-10-8-9-11-18(17)28-23(26)34;1-18(2,3)8-12(20)16(25)23-10-19(9-14(23)15(21)24)11-6-4-5-7-13(11)22-17(19)26;1-15(2,3)9-12(13(17)18)16-14(19)20-10-11-7-5-4-6-8-11;13-10(16)9-5-12(6-14-9)7-3-1-2-4-8(7)15-11(12)17;1-7(2,3)4-5(8)6(9)10;1-6(2,3)7-4(8)5(9)10;/h4-12,19,22H,13-17H2,1-3H3,(H2,29,33)(H,30,35);7-10,15,18H,11-14H2,1-6H3,(H2,27,32)(H,28,35)(H,29,33);8-11,16,20H,12-15H2,1-6H3,(H,28,34)(H,29,32);4-7,12,14H,8-10,20H2,1-3H3,(H2,21,24)(H,22,26);4-8,12H,9-10H2,1-3H3,(H,16,19)(H,17,18);1-4,9,14H,5-6H2,(H2,13,16)(H,15,17);5H,4,8H2,1-3H3,(H,9,10);1-3H3,(H,7,8)(H,9,10);1H/t19-,22-,28-;15-,18-,26-;16-,20-,26-;12-,14-,19-;12-;9-,12-;5-;;/m0000000../s1.
What are the key properties of (2S)-2-amino-4,4-dimethylpentanoic acid;(2'S,3R)-1'-[(2S)-2-amino-4,4-dimethylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;benzyl (3R)-3-[(2'S,3R)-2'-carbamoyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-5,5-dimethylhexanoate;(2'S,3R)-1'-[(2R)-5-(tert-butylamino)-2-(2,2-dimethylpropyl)-4,5-dioxopentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;2-(tert-butylamino)-2-oxoacetic acid;(4R)-N-tert-butyl-4-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-6,6-dimethyl-2-oxoheptanamide;(2S)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoic acid;(2'S,3R)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;hydrochloride?
(2S)-2-amino-4,4-dimethylpentanoic acid;(2'S,3R)-1'-[(2S)-2-amino-4,4-dimethylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;benzyl (3R)-3-[(2'S,3R)-2'-carbamoyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-5,5-dimethylhexanoate;(2'S,3R)-1'-[(2R)-5-(tert-butylamino)-2-(2,2-dimethylpropyl)-4,5-dioxopentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;2-(tert-butylamino)-2-oxoacetic acid;(4R)-N-tert-butyl-4-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-6,6-dimethyl-2-oxoheptanamide;(2S)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoic acid;(2'S,3R)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;hydrochloride has a molecular weight of 2638.62 g/mol, XLogP of 12.81, 29 rotatable bonds, 19 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4,4-dimethylpentanoic acid;(2'S,3R)-1'-[(2S)-2-amino-4,4-dimethylpentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;benzyl (3R)-3-[(2'S,3R)-2'-carbamoyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-5,5-dimethylhexanoate;(2'S,3R)-1'-[(2R)-5-(tert-butylamino)-2-(2,2-dimethylpropyl)-4,5-dioxopentanoyl]-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;2-(tert-butylamino)-2-oxoacetic acid;(4R)-N-tert-butyl-4-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-carbonyl]-6,6-dimethyl-2-oxoheptanamide;(2S)-4,4-dimethyl-2-(phenylmethoxycarbonylamino)pentanoic acid;(2'S,3R)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;hydrochloride is sourced from PubChem (CID 165069434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).