chempirical

Ethyl (2R,4R)-1-[(2S)-5-[[imino(nitroamino)methyl]amino]-2-[[(3-methyl-8-quinolinyl)sulfonyl]amino]-1-oxopentyl]-4-methyl-2-piperidinecarboxylate

C25H35N7O7SCAS 74874-09-2577.66 g/mol

Open in Covalent MOL file
OONONHNHNHN+OO−NHSOON
AmideEsterGuanidineNitroSulfonamide

Properties

Molecular formula
C25H35N7O7S
Molar mass
577.66 g/mol
Exact mass
577.2319 Da
logP
1.47Crippen estimate
Polar surface area
196.7 Ų
H-bond donors / acceptors
4 / 9
Rotatable bonds
11
Stereocentres
R, R, Sin SMILES atom order

Identifiers

CAS number
74874-09-2
SMILES
CCOC(=O)[C@H]1C[C@H](C)CCN1C(=O)[C@H](CCCNC(=N)N[N+](=O)[O-])NS(=O)(=O)c1cccc2cc(C)cnc12
InChIKey
DWOYDKNIEZWRDH-LSTHTHJFSA-N
InChI
InChI=1S/C25H35N7O7S/c1-4-39-24(34)20-14-16(2)10-12-31(20)23(33)19(8-6-11-27-25(26)29-32(35)36)30-40(37,38)21-9-5-7-18-13-17(3)15-28-22(18)21/h5,7,9,13,15-16,19-20,30H,4,6,8,10-12,14H2,1-3H3,(H3,26,27,29)/t16-,19+,20-/m1/s1

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Names and synonyms

2 names
  • 2-Piperidinecarboxylic acid, 1-[(2S)-5-[[imino(nitroamino)methyl]amino]-2-[[(3-methyl-8-quinolinyl)sulfonyl]amino]-1-oxopentyl]-4-methyl-, ethyl ester, (2R,4R)-
  • 2-Piperidinecarboxylic acid, 1-[5-[[imino(nitroamino)methyl]amino]-2-[[(3-methyl-8-quinolinyl)sulfonyl]amino]-1-oxopentyl]-4-methyl-, ethyl ester, [2R-[1(S*),2α,4β]]-

Work with Ethyl (2R,4R)-1-[(2S)-5-[[imino(nitroamino)methyl]amino]-2-[[(3-methyl-8-quinolinyl)sulfonyl]amino]-1-oxopentyl]-4-methyl-2-piperidinecarboxylate

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

Argatroban74863-84-641 % similar 21R-Argatroban121785-71-535 % similar N5-[Imino(nitroamino)methyl]-N2-[(phenylmethoxy)carbonyl]-L-ornithine2304-98-533 % similar

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

Elsewhere

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