(S)-2-(((Benzyloxy)carbonyl)(methyl)amino)-5-(3-((2,2,4,6,7-pentamethyl-2,3-dihydrobenzofuran-5-yl)sulfonyl)guanidino)pentanoic acid

C₂₈H₃₈N₄O₇SCAS 2135655-88-6574.69 g/mol

Open in Covalent MOL file

Carbamate Carboxylic acid Ether Guanidine Sulfonamide

Properties

Molecular formula: C₂₈H₃₈N₄O₇S
Molar mass: 574.69 g/mol
Exact mass: 574.2461 Da
logP: 3.42Crippen estimate
Polar surface area: 160.6 Å²
H-bond donors / acceptors: 3 / 7
Rotatable bonds: 10
Stereocentres: Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

2135655-88-6

SMILES

CC1=C(C(=C(C2=C1OC(C2)(C)C)C)S(=O)(=O)NC(=NCCC[C@@H](C(=O)O)N(C)C(=O)OCC3=CC=CC=C3)N)C

InChIKey

GFORNBMHIWWRNW-QFIPXVFZSA-N

InChI

InChI=1S/C28H38N4O7S/c1-17-18(2)24(19(3)21-15-28(4,5)39-23(17)21)40(36,37)31-26(29)30-14-10-13-22(25(33)34)32(6)27(35)38-16-20-11-8-7-9-12-20/h7-9,11-12,22H,10,13-16H2,1-6H3,(H,33,34)(H3,29,30,31)/t22-/m0/s1

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Names and synonyms

1 names

Z-N-Me-arg(pbf)-oh

Work with (S)-2-(((Benzyloxy)carbonyl)(methyl)amino)-5-(3-((2,2,4,6,7-pentamethyl-2,3-dihydrobenzofuran-5-yl)sulfonyl)guanidino)pentanoic acid

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

Fmoc-N-me-arg(pbf)-oh913733-27-481 % similar H-Arg(pbf)-ome hcl257288-19-053 % similar Fmoc-arg(me,pbf)-oh1135616-49-746 % similar N5-[[[(2,3-Dihydro-2,2,4,6,7-pentamethyl-5-benzofuranyl)sulfonyl]amino]iminomethyl]-D-ornithine200116-81-046 % similar N5-[[[(2,3-Dihydro-2,2,4,6,7-pentamethyl-5-benzofuranyl)sulfonyl]amino]iminomethyl]-N2-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-ornithine154445-77-945 % similar N5-[[[(2,3-Dihydro-2,2,4,6,7-pentamethyl-5-benzofuranyl)sulfonyl]amino]iminomethyl]-N2-[(9H-fluoren-9-ylmethoxy)carbonyl]-D-ornithine187618-60-645 % similar N5-[[[(2,3-Dihydro-2,2,4,6,7-pentamethyl-5-benzofuranyl)sulfonyl]amino]iminomethyl]-N2-[(1,1-dimethylethoxy)carbonyl]-D-ornithine186698-61-342 % similar Cbz-N-methyl-L-phenylalanine2899-07-242 % similar

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

Elsewhere

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