chempirical

L-Ornithine, N5-[imino[[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl]amino]methyl]-N2-[(phenylmethoxy)carbonyl]-, compd. with cyclohexanamine (1:1)

C30H45N5O7SCAS 80745-09-1619.78 g/mol

Open in Covalent MOL file
OSOOHNNHHNNHOOOOHH2N
Carboxylic acidEtherGuanidinePrimary amineSulfonamide

Properties

Molecular formula
C30H45N5O7S
Molar mass
619.78 g/mol
Exact mass
619.3040 Da
logP
4.07Crippen estimate
Polar surface area
196.4 Ų
H-bond donors / acceptors
6 / 8
Rotatable bonds
11
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
80745-09-1
SMILES
COc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@H](N=C(O)OCc2ccccc2)C(=O)O)c(C)c1C.NC1CCCCC1
InChIKey
MDRGEGBEEQDQPG-FYZYNONXSA-N
InChI
InChI=1S/C24H32N4O7S.C6H13N/c1-15-13-20(34-4)16(2)17(3)21(15)36(32,33)28-23(25)26-12-8-11-19(22(29)30)27-24(31)35-14-18-9-6-5-7-10-18;7-6-4-2-1-3-5-6/h5-7,9-10,13,19H,8,11-12,14H2,1-4H3,(H,27,31)(H,29,30)(H3,25,26,28);6H,1-5,7H2/t19-;/m0./s1

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Work with L-Ornithine, N5-[imino[[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl]amino]methyl]-N2-[(phenylmethoxy)carbonyl]-, compd. with cyclohexanamine (1:1)

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

N2-[(9H-Fluoren-9-ylmethoxy)carbonyl]-N5-[imino[[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl]amino]methyl]-L-ornithine98930-01-972 % similar Benzyloxycarbonyl-L-arginine1234-35-151 % similar N-Benzyloxycarbonyl-D-arginine6382-93-051 % similar N5-[Imino(nitroamino)methyl]-N2-[(phenylmethoxy)carbonyl]-L-ornithine2304-98-551 % similar N5-[[[(2,3-Dihydro-2,2,4,6,7-pentamethyl-5-benzofuranyl)sulfonyl]amino]iminomethyl]-N2-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-ornithine154445-77-950 % similar N5-[[[(2,3-Dihydro-2,2,4,6,7-pentamethyl-5-benzofuranyl)sulfonyl]amino]iminomethyl]-N2-[(9H-fluoren-9-ylmethoxy)carbonyl]-D-ornithine187618-60-650 % similar L-Arginine, N2-[(phenylmethoxy)carbonyl]-, hydrochloride (1:1)56672-63-049 % similar N2-[(1,1-Dimethylethoxy)carbonyl]-N5-[imino[[(4-methylphenyl)sulfonyl]amino]methyl]-L-ornithine13836-37-847 % similar

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

Elsewhere

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