Structural Complex
Chemical ID: A1C9P
IUPAC Name: 3,5-difluoro-N-[(5R,6aS,8R,10R,12S,13S,15aS,19R,21S,23aS)-8-fluoro-13,21-dimethyl-6,11,15,20,23-pentaoxooctadecahydro-2H,6H,11H,15H-pyrido[2,1-i]dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13]oxatetraazacyclohexadecin-12-yl]-Nalpha-{(2E)-3-[(1S,2R)-2-methylcyclopentyl]prop-2-enoyl}-L-phenylalaninamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(/C=C/C1CCCC1)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1COC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H]2CCCCN2C(=O)[C@@H]2CCCN2C1=O
InChI: InChI=1S/C38H50N6O8/c45-32(18-17-25-10-4-5-11-25)40-27(22-26-12-2-1-3-13-26)34(47)41-28-24-52-38(51)31-16-9-20-42(31)33(46)23-39-35(48)29-14-6-7-19-43(29)37(50)30-15-8-21-44(30)36(28)49/h1-3,12-13,17-18,25,27-31H,4-11,14-16,19-24H2,(H,39,48)(H,40,45)(H,41,47)/b18-17+/t27-,28-,29-,30-,31-/m0/s1
InChI Key: OPQQKJLYESUROS-FOQBGAOBSA-N
Physiochemical Descriptor:
Formula: C41 H53 F3 N6 O8
Molecular weight: 814.890
Hydrogen Bond Acceptor: 8
Hydrogen Bond Donor: 3
Rotatable Bonds: 10
Heavy Atoms: 58
Systematic name
Program Version Descriptor
ACDLabs 14.52 3,5-difluoro-N-[(5R,6aS,8R,10R,12S,13S,15aS,19R,21S,23aS)-8-fluoro-13,21-dimethyl-6,11,15,20,23-pentaoxooctadecahydro-2H,6H,11H,15H-pyrido[2,1-i]dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13]oxatetraazacyclohexadecin-12-yl]-Nalpha-{(2E)-3-[(1S,2R)-2-methylcyclopentyl]prop-2-enoyl}-L-phenylalaninamide
OpenEye OEToolkits 3.1.0.0 (2~{S})-3-[3,5-bis(fluoranyl)phenyl]-~{N}-[(3~{S},5~{R},9~{S},10~{S},13~{S},19~{S},22~{S})-5-fluoranyl-10,19-dimethyl-2,8,12,18,21-pentakis(oxidanylidene)-11-oxa-1,7,17,20-tetrazatetracyclo[20.4.0.0^{3,7}.0^{13,17}]hexacosan-9-yl]-2-[[(~{E})-3-[(1~{S},2~{R})-2-methylcyclopentyl]prop-2-enoyl]amino]propanamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 CC1CCCC1/C=C/C(=O)NC(Cc1cc(F)cc(F)c1)C(=O)NC1C(=O)N2CC(F)CC2C(=O)N2CCCCC2C(=O)NC(C)C(=O)N2CCCC2C(=O)OC1C
InChI InChI 1.06 InChI=1S/C41H53F3N6O8/c1-22-8-6-9-26(22)12-13-34(51)46-30(18-25-16-27(42)19-28(43)17-25)36(52)47-35-24(3)58-41(57)32-11-7-15-49(32)38(54)23(2)45-37(53)31-10-4-5-14-48(31)39(55)33-20-29(44)21-50(33)40(35)56/h12-13,16-17,19,22-24,26,29-33,35H,4-11,14-15,18,20-21H2,1-3H3,(H,45,53)(H,46,51)(H,47,52)/b13-12+/t22-,23+,24+,26-,29-,30+,31+,32+,33+,35+/m1/s1
InChIKey InChI 1.06 WFPRNOFJGZJVAO-SXASFVBPSA-N
SMILES_CANONICAL CACTVS 3.385 C[C@@H]1CCC[C@@H]1/C=C/C(=O)N[C@@H](Cc2cc(F)cc(F)c2)C(=O)N[C@H]3[C@H](C)OC(=O)[C@@H]4CCCN4C(=O)[C@H](C)NC(=O)[C@@H]5CCCCN5C(=O)[C@@H]6C[C@@H](F)CN6C3=O
SMILES CACTVS 3.385 C[CH]1CCC[CH]1C=CC(=O)N[CH](Cc2cc(F)cc(F)c2)C(=O)N[CH]3[CH](C)OC(=O)[CH]4CCCN4C(=O)[CH](C)NC(=O)[CH]5CCCCN5C(=O)[CH]6C[CH](F)CN6C3=O
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 C[C@@H]1CCC[C@@H]1/C=C/C(=O)N[C@@H](Cc2cc(cc(c2)F)F)C(=O)N[C@H]3[C@@H](OC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)[C@@H]5CCCCN5C(=O)[C@@H]6C[C@H](CN6C3=O)F)C)C
SMILES OpenEye OEToolkits 3.1.0.0 CC1CCCC1C=CC(=O)NC(Cc2cc(cc(c2)F)F)C(=O)NC3C(OC(=O)C4CCCN4C(=O)C(NC(=O)C5CCCCN5C(=O)C6CC(CN6C3=O)F)C)C
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