chempirical

N2-[(9H-Fluoren-9-ylmethoxy)carbonyl]-N5-[imino[[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl]amino]methyl]-L-ornithine

C31H36N4O7SCAS 98930-01-9608.71 g/mol

Open in Covalent MOL file
OSOONHNHHNNHOOOHO
Carboxylic acidEtherGuanidineSulfonamide

Properties

Molecular formula
C31H36N4O7S
Molar mass
608.71 g/mol
Exact mass
608.2305 Da
logP
4.40Crippen estimate
Polar surface area
170.4 Ų
H-bond donors / acceptors
5 / 7
Rotatable bonds
11
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
98930-01-9
SMILES
COc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](N=C(O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c(C)c1C
InChIKey
LKGHIEITYHYVED-SANMLTNESA-N
InChI
InChI=1S/C31H36N4O7S/c1-18-16-27(41-4)19(2)20(3)28(18)43(39,40)35-30(32)33-15-9-14-26(29(36)37)34-31(38)42-17-25-23-12-7-5-10-21(23)22-11-6-8-13-24(22)25/h5-8,10-13,16,25-26H,9,14-15,17H2,1-4H3,(H,34,38)(H,36,37)(H3,32,33,35)/t26-/m0/s1

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Names and synonyms

2 names
  • L-Ornithine, N2-[(9H-fluoren-9-ylmethoxy)carbonyl]-N5-[imino[[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl]amino]methyl]-
  • (2S)-2-(9H-Fluoren-9-ylmethoxycarbonylamino)-5-[[N-(4-methoxy-2,3,6-trimethyl-phenyl)sulfonylcarbamimidoyl]amino]pentanoic acid

Work with N2-[(9H-Fluoren-9-ylmethoxy)carbonyl]-N5-[imino[[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl]amino]methyl]-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

L-Ornithine, N5-[imino[[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl]amino]methyl]-N2-[(phenylmethoxy)carbonyl]-, compd. with cyclohexanamine (1:1)80745-09-172 % similar N5-[[[(2,3-Dihydro-2,2,4,6,7-pentamethyl-5-benzofuranyl)sulfonyl]amino]iminomethyl]-N2-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-ornithine154445-77-970 % similar N5-[[[(2,3-Dihydro-2,2,4,6,7-pentamethyl-5-benzofuranyl)sulfonyl]amino]iminomethyl]-N2-[(9H-fluoren-9-ylmethoxy)carbonyl]-D-ornithine187618-60-670 % similar N2-[(9H-Fluoren-9-ylmethoxy)carbonyl]-D-glutamine112898-00-749 % similar N2-(9-Fluorenylmethoxycarbonyl)-L-glutamine71989-20-349 % similar N5-[[[(2,3-Dihydro-2,2,4,6,7-pentamethyl-5-benzofuranyl)sulfonyl]amino]iminomethyl]-N2-[(1,1-dimethylethoxy)carbonyl]-D-ornithine186698-61-349 % similar N2-[(1,1-Dimethylethoxy)carbonyl]-N5-[imino[[(4-methylphenyl)sulfonyl]amino]methyl]-L-ornithine13836-37-849 % similar N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-5-methyl-L-norleucine180414-94-249 % similar

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

Elsewhere

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