1,1-Dimethylethyl N-[2-[[(1R)-2-[1,2-dihydro-1-(methylsulfonyl)spiro[3H-indole-3,4′-piperidin]-1′-yl]-2-oxo-1-[(phenylmethoxy)methyl]ethyl]amino]-1,1-dimethyl-2-oxoethyl]carbamate

C₃₂H₄₄N₄O₇SCAS 159634-87-4628.79 g/mol

Open in Covalent MOL file

Amide Ether Sulfonamide

Properties

Molecular formula: C₃₂H₄₄N₄O₇S
Molar mass: 628.79 g/mol
Exact mass: 628.2931 Da
logP: 4.38Crippen estimate
Polar surface area: 141.3 Å²
H-bond donors / acceptors: 2 / 7
Rotatable bonds: 9
Stereocentres: Rin SMILES atom order

Identifiers

CAS number

159634-87-4

SMILES

CC(C)(C)OC(O)=NC(C)(C)C(O)=N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12

InChIKey

FSOKDTAGBIDIDB-RUZDIDTESA-N

InChI

InChI=1S/C32H44N4O7S/c1-30(2,3)43-29(39)34-31(4,5)28(38)33-25(21-42-20-23-12-8-7-9-13-23)27(37)35-18-16-32(17-19-35)22-36(44(6,40)41)26-15-11-10-14-24(26)32/h7-15,25H,16-22H2,1-6H3,(H,33,38)(H,34,39)/t25-/m1/s1

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Names and synonyms

3 names

Carbamic acid, N-[2-[[(1R)-2-[1,2-dihydro-1-(methylsulfonyl)spiro[3H-indole-3,4′-piperidin]-1′-yl]-2-oxo-1-[(phenylmethoxy)methyl]ethyl]amino]-1,1-dimethyl-2-oxoethyl]-, 1,1-dimethylethyl ester
Carbamic acid, [2-[[2-[1,2-dihydro-1-(methylsulfonyl)spiro[3H-indole-3,4′-piperidin]-1′-yl]-2-oxo-1-[(phenylmethoxy)methyl]ethyl]amino]-1,1-dimethyl-2-oxoethyl]-, 1,1-dimethylethyl ester, (R)-
Carbamic acid, [2-[[(1R)-2-[1,2-dihydro-1-(methylsulfonyl)spiro[3H-indole-3,4′-piperidin]-1′-yl]-2-oxo-1-[(phenylmethoxy)methyl]ethyl]amino]-1,1-dimethyl-2-oxoethyl]-, 1,1-dimethylethyl ester

Work with 1,1-Dimethylethyl N-[2-[[(1R)-2-[1,2-dihydro-1-(methylsulfonyl)spiro[3H-indole-3,4′-piperidin]-1′-yl]-2-oxo-1-[(phenylmethoxy)methyl]ethyl]amino]-1,1-dimethyl-2-oxoethyl]carbamate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Mk 0677159752-10-070 % similar N-tert-Butoxycarbonyl-O-benzylserine23680-31-143 % similar Capromorelin193273-66-441 % similar N-(tert-Butoxycarbonyl)aspartic acid benzyl ester30925-18-934 % similar N-tert-Butoxycarbonyl-L-aspartic acid β-benzyl ester7536-58-534 % similar Boc-L-phenylalanine13734-34-434 % similar N-tert-Butoxycarbonyl-D-phenylalanine18942-49-934 % similar 1,1-Dimethylethyl N-[(1R)-2-[(methylsulfonyl)oxy]-1-phenylethyl]carbamate102089-75-834 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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