1-[(2S,3R)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-methoxyphenyl)urea (Q27214235)

MLS002473730 (English)

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

11 October 2016

stereoisomer of

2 references

inferred from InChIKey

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

inferred from InChI

2 references

inferred from InChIKey

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

inferred from InChI

2 references

inferred from InChIKey

inferred from InChI

chemical formula

C₃₁H₄₄N₄O₅

1 reference

MLS002473730 (English)

11 October 2016

canonical SMILES

CC1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)OC1CN(C)CC4CCCCC4)C(C)CO

1 reference

MLS002473730 (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)CC4CCCCC4)[C@@H](C)CO

1 reference

MLS002473730 (English)

InChI=1S/C31H44N4O5/c1-21-17-35(22(2)20-36)30(37)27-16-25(33-31(38)32-24-10-13-26(39-4)14-11-24)12-15-28(27)40-29(21)19-34(3)18-23-8-6-5-7-9-23/h10-16,21-23,29,36H,5-9,17-20H2,1-4H3,(H2,32,33,38)/t21-,22+,29-/m1/s1

11 October 2016

Identifiers

InChI

1 reference

MLS002473730 (English)

HDRLPDDVBLCGRV-UETOGOEVSA-N

11 October 2016

InChIKey

2 references

MLS002473730 (English)

11 October 2016

stated in

ChEBI release 2020-09-01

1 reference

1-{(2S,3R)-2-{[(Cyclohexylmethyl)(methyl)amino]methyl}-5-[(2S)-1-hydroxy-2-propanyl]-3-methyl-6-oxo-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-8-yl}-3-(4-methoxyphenyl)urea (English)

11 October 2016

2 references

MLS002473730 (English)

matched by identifier from

11 October 2016

InChIKey

HDRLPDDVBLCGRV-UETOGOEVSA-N

ChEBI ID

124267

mapping relation type

2 references

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