1-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-methoxyphenyl)urea (Q27220795)

CHEMBL2359949 (English)

11 October 2016

chemical formula

C₃₁H₃₈N₄O₇S

1 reference

CHEMBL2359949 (English)

11 October 2016

canonical SMILES

CC1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)OC1CN(C)S(=O)(=O)C4=CC=C(C=C4)C)C(C)CO

1 reference

CHEMBL2359949 (English)

11 October 2016

isomeric SMILES

C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)C)[C@@H](C)CO

1 reference

CHEMBL2359949 (English)

InChI=1S/C31H38N4O7S/c1-20-6-13-26(14-7-20)43(39,40)34(4)18-29-21(2)17-35(22(3)19-36)30(37)27-16-24(10-15-28(27)42-29)33-31(38)32-23-8-11-25(41-5)12-9-23/h6-16,21-22,29,36H,17-19H2,1-5H3,(H2,32,33,38)/t21-,22-,29-/m0/s1

11 October 2016

Identifiers

InChI

1 reference

CHEMBL2359949 (English)

KDESAJYWMFBWRH-SYZUXVNWSA-N

11 October 2016

InChIKey

2 references

CHEMBL2359949 (English)

11 October 2016

stated in

ChEBI release 2020-09-01

1 reference

N-{[(2R,3S)-5-[(2S)-1-Hydroxy-2-propanyl]-8-{[(4-methoxyphenyl)carbamoyl]amino}-3-methyl-6-oxo-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-2-yl]methyl}-N,4-dimethylbenzenesulfonamide (English)

11 October 2016

2 references

CHEMBL2359949 (English)

matched by identifier from

11 October 2016

InChIKey

KDESAJYWMFBWRH-SYZUXVNWSA-N

ChEBI ID

128067

mapping relation type

2 references

1-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-methoxyphenyl)urea (English)