Structural Complex
Chemical ID: A1C97
IUPAC Name: 3,5-difluoro-N-[(5R,6aS,8R,10R,12S,13S,15aS,19S,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,5S)-5-methylhept-2-enoyl]-L-phenylalaninamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(CCc1ccccc1)N[C@H]1COC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H]2CCCCN2C(=O)[C@@H]2CCCN2C1=O
InChI: InChI=1S/C30H39N5O7/c36-25(14-13-20-8-2-1-3-9-20)32-21-19-42-30(41)24-12-7-16-33(24)26(37)18-31-27(38)22-10-4-5-15-34(22)29(40)23-11-6-17-35(23)28(21)39/h1-3,8-9,21-24H,4-7,10-19H2,(H,31,38)(H,32,36)/t21-,22-,23-,24-/m0/s1
InChI Key: XKOYXBAIWDRBDO-ZJZGAYNASA-N
Physiochemical Descriptor:
Formula: C40 H53 F3 N6 O8
Molecular weight: 802.879
Hydrogen Bond Acceptor: 8
Hydrogen Bond Donor: 3
Rotatable Bonds: 13
Heavy Atoms: 57
Systematic name
Program Version Descriptor
ACDLabs 14.52 3,5-difluoro-N-[(5R,6aS,8R,10R,12S,13S,15aS,19S,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,5S)-5-methylhept-2-enoyl]-L-phenylalaninamide
OpenEye OEToolkits 3.1.0.0 (~{E},5~{S})-~{N}-[(2~{S})-3-[3,5-bis(fluoranyl)phenyl]-1-[[(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]amino]-1-oxidanylidene-propan-2-yl]-5-methyl-hept-2-enamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 CC(CC)C\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/C40H53F3N6O8/c1-5-22(2)10-8-13-33(50)45-29(18-25-16-26(41)19-27(42)17-25)35(51)46-34-24(4)57-40(56)31-12-9-15-48(31)37(53)23(3)44-36(52)30-11-6-7-14-47(30)38(54)32-20-28(43)21-49(32)39(34)55/h8,13,16-17,19,22-24,28-32,34H,5-7,9-12,14-15,18,20-21H2,1-4H3,(H,44,52)(H,45,50)(H,46,51)/b13-8+/t22-,23-,24-,28+,29-,30-,31-,32-,34-/m0/s1
InChIKey InChI 1.06 GRUQKVOPIVMNDY-RVIYGKLPSA-N
SMILES_CANONICAL CACTVS 3.385 CC[C@H](C)C\C=C\C(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N[C@H]2[C@H](C)OC(=O)[C@@H]3CCCN3C(=O)[C@H](C)NC(=O)[C@@H]4CCCCN4C(=O)[C@@H]5C[C@@H](F)CN5C2=O
SMILES CACTVS 3.385 CC[CH](C)CC=CC(=O)N[CH](Cc1cc(F)cc(F)c1)C(=O)N[CH]2[CH](C)OC(=O)[CH]3CCCN3C(=O)[CH](C)NC(=O)[CH]4CCCCN4C(=O)[CH]5C[CH](F)CN5C2=O
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CC[C@H](C)C/C=C/C(=O)N[C@@H](Cc1cc(cc(c1)F)F)C(=O)N[C@H]2[C@@H](OC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@@H]4CCCCN4C(=O)[C@@H]5C[C@H](CN5C2=O)F)C)C
SMILES OpenEye OEToolkits 3.1.0.0 CCC(C)CC=CC(=O)NC(Cc1cc(cc(c1)F)F)C(=O)NC2C(OC(=O)C3CCCN3C(=O)C(NC(=O)C4CCCCN4C(=O)C5CC(CN5C2=O)F)C)C
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