Structural Complex
Chemical ID: 436
IUPAC Name: (2S)-N-{(2R)-1-[(2R,4S)-2-{[6,6'-difluoro-3'-({(2R,4S)-4-hydroxy-1-[(2S)-2-{[(2S)-2-(methylamino)propanoyl]amino}butanoyl]pyrrolidin-2-yl}methyl)-1H,1'H-2,2'-biindol-3-yl]methyl}-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl}-2-(methylamino)propanamide
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ccc2c(C[C@@H]3CCCN3)c(-c3[nH]c4ccccc4c3C[C@@H]3CCCN3)[nH]c2c1
InChI: InChI=1S/C26H30N4/c1-3-11-23-19(9-1)21(15-17-7-5-13-27-17)25(29-23)26-22(16-18-8-6-14-28-18)20-10-2-4-12-24(20)30-26/h1-4,9-12,17-18,27-30H,5-8,13-16H2/t17-,18-/m0/s1
InChI Key: AKRAHHWLMYZGSH-ROUUACIJSA-N
Physiochemical Descriptor:
Formula: C42 H56 F2 N8 O6
Molecular weight: 806.941
Hydrogen Bond Acceptor: 8
Hydrogen Bond Donor: 8
Rotatable Bonds: 23
Heavy Atoms: 58
Systematic name
Program Version Descriptor
ACDLabs 12.01 (2S)-N-{(2R)-1-[(2R,4S)-2-{[6,6'-difluoro-3'-({(2R,4S)-4-hydroxy-1-[(2S)-2-{[(2S)-2-(methylamino)propanoyl]amino}butanoyl]pyrrolidin-2-yl}methyl)-1H,1'H-2,2'-biindol-3-yl]methyl}-4-hydroxypyrrolidin-1-yl]-1-oxobutan-2-yl}-2-(methylamino)propanamide (non-preferred name)
OpenEye OEToolkits 1.7.6 (2S)-N-[(2S)-1-[(2R,4S)-2-[[6-fluoranyl-2-[6-fluoranyl-3-[[(2R,4S)-1-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-oxidanyl-pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1H-indol-3-yl]methyl]-4-oxidanyl-pyrrolidin-1-yl]-1-oxidanylidene-butan-2-yl]-2-(methylamino)propanamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 O=C(N6C(Cc5c1ccc(F)cc1nc5c3c(c2ccc(F)cc2n3)CC4N(C(=O)C(NC(=O)C(NC)C)CC)CC(O)C4)CC(O)C6)C(NC(=O)C(NC)C)CC
InChI InChI 1.03 InChI=1S/C42H56F2N8O6/c1-7-33(49-39(55)21(3)45-5)41(57)51-19-27(53)15-25(51)17-31-29-11-9-23(43)13-35(29)47-37(31)38-32(30-12-10-24(44)14-36(30)48-38)18-26-16-28(54)20-52(26)42(58)34(8-2)50-40(56)22(4)46-6/h9-14,21-22,25-28,33-34,45-48,53-54H,7-8,15-20H2,1-6H3,(H,49,55)(H,50,56)/t21-,22-,25-,26-,27-,28-,33-,34+/m0/s1
InChIKey InChI 1.03 PKWRMUKBEYJEIX-MNBKFCNDSA-N
SMILES_CANONICAL CACTVS 3.370 CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](O)C[C@H]1Cc2c([nH]c3cc(F)ccc23)c4[nH]c5cc(F)ccc5c4C[C@@H]6C[C@H](O)CN6C(=O)[C@@H](CC)NC(=O)[C@H](C)NC
SMILES CACTVS 3.370 CC[CH](NC(=O)[CH](C)NC)C(=O)N1C[CH](O)C[CH]1Cc2c([nH]c3cc(F)ccc23)c4[nH]c5cc(F)ccc5c4C[CH]6C[CH](O)CN6C(=O)[CH](CC)NC(=O)[CH](C)NC
SMILES_CANONICAL OpenEye OEToolkits 1.7.6 CC[C@H](C(=O)N1C[C@H](C[C@H]1Cc2c3ccc(cc3[nH]c2c4c(c5ccc(cc5[nH]4)F)C[C@@H]6C[C@@H](CN6C(=O)[C@H](CC)NC(=O)[C@H](C)NC)O)F)O)NC(=O)[C@H](C)NC
SMILES OpenEye OEToolkits 1.7.6 CCC(C(=O)N1CC(CC1Cc2c3ccc(cc3[nH]c2c4c(c5ccc(cc5[nH]4)F)CC6CC(CN6C(=O)C(CC)NC(=O)C(C)NC)O)F)O)NC(=O)C(C)NC
Chemical Database Mapping
Database Reference ID
PubChem 73659132
ZINC ZINC000098208475
SureChEMBL SCHEMBL16156866
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