Structural Complex
Chemical ID: A1I0A
IUPAC Name: 4-[4-[4-[[(6S,6aS)-2-methoxy-6-oxidanyl-11-oxidanylidene-5,6,6a,7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methyl-N-[4-(2-morpholin-4-ylethoxy)phenyl]pyrrole-2-carboxamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(CCCOc1ccc2c(c1)NC[C@@H]1CCCN1C2=O)Nc1ccc(-c2c[nH]c(C(=O)Nc3ccc(OCCN4CCOCC4)cc3)c2)cc1
InChI: InChI=1S/C39H44N6O6/c46-37(4-2-19-50-33-13-14-34-35(24-33)41-26-31-3-1-15-45(31)39(34)48)42-29-7-5-27(6-8-29)28-23-36(40-25-28)38(47)43-30-9-11-32(12-10-30)51-22-18-44-16-20-49-21-17-44/h5-14,23-25,31,40-41H,1-4,15-22,26H2,(H,42,46)(H,43,47)/t31-/m0/s1
InChI Key: JQPSGZTVEKAWNF-HKBQPEDESA-N
Physiochemical Descriptor:
Formula: C41 H48 N6 O8
Molecular weight: 752.855
Hydrogen Bond Acceptor: 11
Hydrogen Bond Donor: 4
Rotatable Bonds: 17
Heavy Atoms: 55
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 4-[4-[4-[[(6~{S},6~{a}~{S})-2-methoxy-6-oxidanyl-11-oxidanylidene-5,6,6~{a},7,8,9-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoylamino]phenyl]-1-methyl-~{N}-[4-(2-morpholin-4-ylethoxy)phenyl]pyrrole-2-carboxamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C41H48N6O8/c1-45-26-28(23-35(45)40(50)43-30-11-13-31(14-12-30)54-22-18-46-16-20-53-21-17-46)27-7-9-29(10-8-27)42-38(48)6-4-19-55-37-25-33-32(24-36(37)52-2)41(51)47-15-3-5-34(47)39(49)44-33/h7-14,23-26,34,39,44,49H,3-6,15-22H2,1-2H3,(H,42,48)(H,43,50)/t34-,39-/m0/s1
InChIKey InChI 1.06 DTJHQZKUGVFZAT-FPCLRPRSSA-N
SMILES_CANONICAL CACTVS 3.385 COc1cc2C(=O)N3CCC[C@H]3[C@H](O)Nc2cc1OCCCC(=O)Nc4ccc(cc4)c5cn(C)c(c5)C(=O)Nc6ccc(OCCN7CCOCC7)cc6
SMILES CACTVS 3.385 COc1cc2C(=O)N3CCC[CH]3[CH](O)Nc2cc1OCCCC(=O)Nc4ccc(cc4)c5cn(C)c(c5)C(=O)Nc6ccc(OCCN7CCOCC7)cc6
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 Cn1cc(cc1C(=O)Nc2ccc(cc2)OCCN3CCOCC3)c4ccc(cc4)NC(=O)CCCOc5cc6c(cc5OC)C(=O)N7CCC[C@H]7[C@@H](N6)O
SMILES OpenEye OEToolkits 2.0.7 Cn1cc(cc1C(=O)Nc2ccc(cc2)OCCN3CCOCC3)c4ccc(cc4)NC(=O)CCCOc5cc6c(cc5OC)C(=O)N7CCCC7C(N6)O
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