Structural Complex
Chemical ID: A1DJS
IUPAC Name: (1M,9S,13S,16S,19S,21S,25S,32M)-32-{5-(1-cyclopropylpiperidin-4-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-15,29,29-trimethyl-10-(3-methyloxetane-3-carbonyl)-16-(propan-2-yl)-33-(2,2,2-trifluoroethyl)-7,27-dioxa-10,15,18,21,33,39-hexaazaheptacyclo[29.5.2.1~2,6~.1~4,19~.1~21,25~.0~9,13~.0~34,38~]hentetraconta-1(36),2(41),3,5,31,34,37-heptaene-14,17,20,26-tetrone (non-preferred name)
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1CNC(=O)[C@H]2CCN(C(=O)C3COC3)[C@@H]2COc2cc3cc(c2)-c2ccc4[nH]c(-c5cncc(C6CCN(C7CC7)CC6)c5)c(c4c2)CCCOC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C3)N1
InChI: InChI=1S/C50H58N8O8/c59-45-25-52-47(60)39-11-15-57(48(61)35-26-64-27-35)44(39)28-66-37-18-29-17-32(21-37)31-5-8-41-40(22-31)38(3-2-16-65-50(63)42-4-1-12-58(55-42)49(62)43(19-29)53-45)46(54-41)34-20-33(23-51-24-34)30-9-13-56(14-10-30)36-6-7-36/h5,8,17-18,20-24,30,35-36,39,42-44,54-55H,1-4,6-7,9-16,19,25-28H2,(H,52,60)(H,53,59)/t39-,42-,43-,44+/m0/s1
InChI Key: YJVPNMQOWMFZSL-UUTWLMOOSA-N
Physiochemical Descriptor:
Formula: C62 H79 F3 N8 O9
Molecular weight: 1137.334
Hydrogen Bond Acceptor: 12
Hydrogen Bond Donor: 2
Rotatable Bonds: 8
Heavy Atoms: 82
Systematic name
Program Version Descriptor
ACDLabs 14.52 (1M,9S,13S,16S,19S,21S,25S,32M)-32-{5-(1-cyclopropylpiperidin-4-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-15,29,29-trimethyl-10-(3-methyloxetane-3-carbonyl)-16-(propan-2-yl)-33-(2,2,2-trifluoroethyl)-7,27-dioxa-10,15,18,21,33,39-hexaazaheptacyclo[29.5.2.1~2,6~.1~4,19~.1~21,25~.0~9,13~.0~34,38~]hentetraconta-1(36),2(41),3,5,31,34,37-heptaene-14,17,20,26-tetrone (non-preferred name)
OpenEye OEToolkits 3.1.0.0 (9~{S},13~{S},16~{S},19~{S},25~{S})-32-[5-(1-cyclopropylpiperidin-4-yl)-2-[(1~{S})-1-methoxyethyl]pyridin-3-yl]-15,29,29-trimethyl-10-(3-methyloxetan-3-yl)carbonyl-16-propan-2-yl-33-[2,2,2-tris(fluoranyl)ethyl]-7,27-dioxa-10,15,18,21,33,39-hexazaheptacyclo[29.5.2.1^{2,6}.1^{4,19}.1^{21,25}.0^{9,13}.0^{34,38}]hentetraconta-1(37),2(41),3,5,31,34(38),35-heptaene-14,17,20,26-tetrone
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 CC(OC)c1ncc(cc1c1n(CC(F)(F)F)c2ccc3cc2c1CC(C)(C)COC(=O)C1CCCN(N1)C(=O)C1NC(=O)C(C(C)C)N(C)C(=O)C2CCN(C(=O)C4(C)COC4)C2COc2cc3cc(C1)c2)C1CCN(CC1)C1CC1
InChI InChI 1.06 InChI=1S/C62H79F3N8O9/c1-35(2)53-55(74)67-49-24-37-22-40(25-43(23-37)81-30-51-44(56(75)69(53)7)17-21-71(51)59(78)61(6)33-80-34-61)39-11-14-50-45(26-39)47(28-60(4,5)32-82-58(77)48-10-9-18-73(68-48)57(49)76)54(72(50)31-62(63,64)65)46-27-41(29-66-52(46)36(3)79-8)38-15-19-70(20-16-38)42-12-13-42/h11,14,22-23,25-27,29,35-36,38,42,44,48-49,51,53,68H,9-10,12-13,15-21,24,28,30-34H2,1-8H3,(H,67,74)/t36-,44-,48-,49-,51+,53-/m0/s1
InChIKey InChI 1.06 PQLCJKAFQBWNID-AGMSUWQGSA-N
SMILES_CANONICAL CACTVS 3.385 CO[C@@H](C)c1ncc(cc1c2n(CC(F)(F)F)c3ccc4cc3c2CC(C)(C)COC(=O)[C@@H]5CCC[N@](N5)C(=O)[C@@H]6Cc7cc(OC[C@@H]8[C@H](CCN8C(=O)C9(C)COC9)C(=O)N(C)[C@@H](C(C)C)C(=O)N6)cc4c7)C%10CCN(CC%10)C%11CC%11
SMILES CACTVS 3.385 CO[CH](C)c1ncc(cc1c2n(CC(F)(F)F)c3ccc4cc3c2CC(C)(C)COC(=O)[CH]5CCC[N](N5)C(=O)[CH]6Cc7cc(OC[CH]8[CH](CCN8C(=O)C9(C)COC9)C(=O)N(C)[CH](C(C)C)C(=O)N6)cc4c7)C%10CCN(CC%10)C%11CC%11
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 C[C@@H](c1c(cc(cn1)C2CCN(CC2)C3CC3)c4c5c6cc(ccc6n4CC(F)(F)F)-c7cc8cc(c7)OC[C@@H]9[C@H](CCN9C(=O)C1(COC1)C)C(=O)N([C@H](C(=O)N[C@@H](C8)C(=O)N1CCC[C@H](N1)C(=O)OCC(C5)(C)C)C(C)C)C)OC
SMILES OpenEye OEToolkits 3.1.0.0 CC(C)C1C(=O)NC2Cc3cc(cc(c3)OCC4C(CCN4C(=O)C5(COC5)C)C(=O)N1C)-c6ccc7c(c6)c(c(n7CC(F)(F)F)c8cc(cnc8C(C)OC)C9CCN(CC9)C1CC1)CC(COC(=O)C1CCCN(C2=O)N1)(C)C
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