Structural Complex
Chemical ID: 79L
IUPAC Name: (2~{S})-3-(4-methoxyphenyl)-~{N}-[(2~{S},3~{S},4~{R})-4-methyl-3,5-bis(oxidanyl)-1-phenyl-pentan-2-yl]-2-[[(2~{R})-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(CN1CCOCC1)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCc1ccccc1
InChI: InChI=1S/C25H32N4O4/c30-23(18-27-24(31)19-29-13-15-33-16-14-29)28-22(17-21-9-5-2-6-10-21)25(32)26-12-11-20-7-3-1-4-8-20/h1-10,22H,11-19H2,(H,26,32)(H,27,31)(H,28,30)/t22-/m0/s1
InChI Key: YUMXBMGDAJVCDW-QFIPXVFZSA-N
Physiochemical Descriptor:
Formula: C31 H44 N4 O7
Molecular weight: 584.704
Hydrogen Bond Acceptor: 8
Hydrogen Bond Donor: 5
Rotatable Bonds: 20
Heavy Atoms: 42
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.5 (2~{S})-3-(4-methoxyphenyl)-~{N}-[(2~{S},3~{S},4~{R})-4-methyl-3,5-bis(oxidanyl)-1-phenyl-pentan-2-yl]-2-[[(2~{R})-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.03 InChI=1S/C31H44N4O7/c1-21(20-36)29(38)26(17-23-7-5-4-6-8-23)33-31(40)27(18-24-9-11-25(41-3)12-10-24)34-30(39)22(2)32-28(37)19-35-13-15-42-16-14-35/h4-12,21-22,26-27,29,36,38H,13-20H2,1-3H3,(H,32,37)(H,33,40)(H,34,39)/t21-,22-,26+,27+,29+/m1/s1
InChIKey InChI 1.03 SLVOSRJOLWNALP-UPQXLTCGSA-N
SMILES_CANONICAL CACTVS 3.385 COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](Cc3ccccc3)[C@@H](O)[C@H](C)CO)cc1
SMILES CACTVS 3.385 COc1ccc(C[CH](NC(=O)[CH](C)NC(=O)CN2CCOCC2)C(=O)N[CH](Cc3ccccc3)[CH](O)[CH](C)CO)cc1
SMILES_CANONICAL OpenEye OEToolkits 2.0.5 C[C@H](CO)[C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H](Cc2ccc(cc2)OC)NC(=O)[C@@H](C)NC(=O)CN3CCOCC3)O
SMILES OpenEye OEToolkits 2.0.5 CC(CO)C(C(Cc1ccccc1)NC(=O)C(Cc2ccc(cc2)OC)NC(=O)C(C)NC(=O)CN3CCOCC3)O
Chemical Database Mapping
Database Reference ID
PubChem 117072194
Feedback Form
Name
Email
Institute
Feedback