CHEBI:129644 - N'-(2-aminophenyl)-N-[(2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name N'-(2-aminophenyl)-N-[(2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide
ChEBI ID CHEBI:129644
Stars This entity has been manually annotated by a third party.
Supplier Information
Download Molfile XML SDF
Formula C36H53N5O5
Net Charge 0
Average Mass 635.838
Monoisotopic Mass 635.40467
InChI InChI=1S/C36H53N5O5/c1-25-21-41(26(2)24-42)36(45)29-20-28(18-19-32(29)46-33(25)23-40(3)22-27-12-6-4-7-13-27)38-34(43)16-8-5-9-17-35(44)39-31-15-11-10-14-30(31)37/h10-11,14-15,18-20,25-27,33,42H,4-9,12-13,16-17,21-24,37H2,1-3H3,(H,38,43)(H,39,44)/t25-,26-,33+/m0/s1
InChIKey HSCCSOBZYXDVBZ-RROHFTNDSA-N
SMILES C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCCCCC(=O)NC3=CC=CC=C3N)O[C@@H]1CN(C)CC4CCCCC4)[C@@H](C)CO
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing N'-(2-aminophenyl)-N-[(2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide (CHEBI:129644) is a aromatic amide (CHEBI:62733)
N'-(2-aminophenyl)-N-[(2S,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]heptanediamide (CHEBI:129644) is a aromatic amine (CHEBI:33860)
Manual Xref Database
LSM-41195 LINCS
View more database links