N5-[[[(2,3-Dihydro-2,2,4,6,7-pentamethyl-5-benzofuranyl)sulfonyl]amino]iminomethyl]-N2-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-ornithine

C₃₄H₄₀N₄O₇SCAS 154445-77-9648.78 g/mol

Open in Covalent MOL file

Carboxylic acid Ether Guanidine Sulfonamide

Properties

Molecular formula: C₃₄H₄₀N₄O₇S
Molar mass: 648.78 g/mol
Exact mass: 648.2618 Da
logP: 5.10Crippen estimate
Polar surface area: 170.4 Å²
H-bond donors / acceptors: 5 / 7
Rotatable bonds: 10
Stereocentres: Sin SMILES atom order

Identifiers

CAS number

154445-77-9

SMILES

Cc1c(C)c(S(=O)(=O)NC(=N)NCCC[C@H](N=C(O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c(C)c2c1OC(C)(C)C2

InChIKey

HNICLNKVURBTKV-NDEPHWFRSA-N

InChI

InChI=1S/C34H40N4O7S/c1-19-20(2)30(21(3)26-17-34(4,5)45-29(19)26)46(42,43)38-32(35)36-16-10-15-28(31(39)40)37-33(41)44-18-27-24-13-8-6-11-22(24)23-12-7-9-14-25(23)27/h6-9,11-14,27-28H,10,15-18H2,1-5H3,(H,37,41)(H,39,40)(H3,35,36,38)/t28-/m0/s1

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Names and synonyms

3 names

L-Ornithine, N5-[[[(2,3-dihydro-2,2,4,6,7-pentamethyl-5-benzofuranyl)sulfonyl]amino]iminomethyl]-N2-[(9H-fluoren-9-ylmethoxy)carbonyl]-
Fmoc-L-arg(pbf)
(2S)-2-([[(9H-Fluoren-9-yl)methoxy]carbonyl]amino)-5-[N′-[(2,2,4,6,7-pentamethyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]carbamimidamido]pentanoic acid

Work with N5-[[[(2,3-Dihydro-2,2,4,6,7-pentamethyl-5-benzofuranyl)sulfonyl]amino]iminomethyl]-N2-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-ornithine

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

N5-[[[(2,3-Dihydro-2,2,4,6,7-pentamethyl-5-benzofuranyl)sulfonyl]amino]iminomethyl]-N2-[(1,1-dimethylethoxy)carbonyl]-D-ornithine186698-61-374 % similar N2-[(9H-Fluoren-9-ylmethoxy)carbonyl]-N5-[imino[[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl]amino]methyl]-L-ornithine98930-01-970 % similar Fmoc-arg(me,pbf)-oh1135616-49-768 % similar N5-[[[(2,3-Dihydro-2,2,4,6,7-pentamethyl-5-benzofuranyl)sulfonyl]amino]iminomethyl]-D-ornithine200116-81-063 % similar N2-[(1,1-Dimethylethoxy)carbonyl]-N5-[imino[[(4-methylphenyl)sulfonyl]amino]methyl]-L-ornithine13836-37-853 % similar L-Ornithine, N5-[imino[[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl]amino]methyl]-N2-[(phenylmethoxy)carbonyl]-, compd. with cyclohexanamine (1:1)80745-09-150 % similar N2-[(9H-Fluoren-9-ylmethoxy)carbonyl]-D-glutamine112898-00-748 % similar N2-(9-Fluorenylmethoxycarbonyl)-L-glutamine71989-20-348 % similar

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

Same formula

N5-[[[(2,3-Dihydro-2,2,4,6,7-pentamethyl-5-benzofuranyl)sulfonyl]amino]iminomethyl]-N2-[(9H-fluoren-9-ylmethoxy)carbonyl]-D-ornithine187618-60-6

Elsewhere

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