Structural Complex
Chemical ID: A1DKY
IUPAC Name: (4S)-N-[(2S)-1-{[(1P,6S,8S,10R,14S,21M)-21-{2-[(1S)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-6,10,22,28-tetraazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2,20,23,26-pentaen-8-yl]amino}-3-methyl-1-oxobutan-2-yl]-N,4-dimethyl-3-propanoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide (non-preferred name)
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(CNC(=O)N1CCC2(CC1)CNCO2)N[C@H]1CN2CCC=C(C2)c2ccc3[nH]c(-c4cccnc4)c(c3c2)CCCOC(=O)[C@@H]2CCCN(N2)C1=O
InChI: InChI=1S/C39H49N9O6/c49-34(21-42-38(52)47-16-11-39(12-17-47)24-41-25-54-39)43-33-23-46-14-2-6-28(22-46)26-9-10-31-30(19-26)29(35(44-31)27-5-1-13-40-20-27)7-4-18-53-37(51)32-8-3-15-48(45-32)36(33)50/h1,5-6,9-10,13,19-20,32-33,41,44-45H,2-4,7-8,11-12,14-18,21-25H2,(H,42,52)(H,43,49)/t32-,33-/m0/s1
InChI Key: MCRYLNBPXJZCKE-LQJZCPKCSA-N
Physiochemical Descriptor:
Formula: C54 H74 F3 N9 O8
Molecular weight: 1034.216
Hydrogen Bond Acceptor: 12
Hydrogen Bond Donor: 2
Rotatable Bonds: 18
Heavy Atoms: 74
Systematic name
Program Version Descriptor
ACDLabs 14.52 (4S)-N-[(2S)-1-{[(1P,6S,8S,10R,14S,21M)-21-{2-[(1S)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-22-(2,2,2-trifluoroethyl)-16-oxa-6,10,22,28-tetraazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2,20,23,26-pentaen-8-yl]amino}-3-methyl-1-oxobutan-2-yl]-N,4-dimethyl-3-propanoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide (non-preferred name)
OpenEye OEToolkits 3.1.0.0 (4~{S})-~{N}-[(2~{S})-1-[[(6~{S},8~{S},14~{S})-21-[2-[(1~{S})-1-methoxyethyl]pyridin-3-yl]-18,18-dimethyl-9,15-bis(oxidanylidene)-22-[2,2,2-tris(fluoranyl)ethyl]-16-oxa-6,10,22,28-tetrazapentacyclo[18.5.2.1^{2,6}.1^{10,14}.0^{23,27}]nonacosa-1(26),2,20,23(27),24-pentaen-8-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]-~{N},4-dimethyl-3-propanoyl-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 CC(OC)c1ncccc1c1n(CC(F)(F)F)c2ccc3cc2c1CC(C)(C)COC(=O)C1CCCN(N1)C(=O)C(CN1CC3=CCC1)NC(=O)C(C(C)C)N(C)C(=O)N1CCC2(CC1)OCN(C2C)C(=O)CC
InChI InChI 1.06 InChI=1S/C54H74F3N9O8/c1-10-44(67)65-32-74-53(35(65)5)19-24-63(25-20-53)51(71)61(8)46(33(2)3)48(68)59-42-29-62-22-12-14-37(28-62)36-17-18-43-39(26-36)40(27-52(6,7)31-73-50(70)41-16-13-23-66(60-41)49(42)69)47(64(43)30-54(55,56)57)38-15-11-21-58-45(38)34(4)72-9/h11,14-15,17-18,21,26,33-35,41-42,46,60H,10,12-13,16,19-20,22-25,27-32H2,1-9H3,(H,59,68)/t34-,35-,41-,42-,46-/m0/s1
InChIKey InChI 1.06 QIIIAYMESHUADC-HEZTYFLYSA-N
SMILES_CANONICAL CACTVS 3.385 CCC(=O)N1CO[C@@]2(CCN(CC2)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@H]3C[N@]4CCC=C(C4)c5ccc6n(CC(F)(F)F)c(c(CC(C)(C)COC(=O)[C@@H]7CCC[N@@](N7)C3=O)c6c5)c8cccnc8[C@H](C)OC)[C@@H]1C
SMILES CACTVS 3.385 CCC(=O)N1CO[C]2(CCN(CC2)C(=O)N(C)[CH](C(C)C)C(=O)N[CH]3C[N]4CCC=C(C4)c5ccc6n(CC(F)(F)F)c(c(CC(C)(C)COC(=O)[CH]7CCC[N](N7)C3=O)c6c5)c8cccnc8[CH](C)OC)[CH]1C
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CCC(=O)N1COC2([C@@H]1C)CCN(CC2)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@H]3C[N@]4CCC=C(C4)c5ccc6c(c5)c(c(n6CC(F)(F)F)c7cccnc7[C@H](C)OC)CC(COC(=O)[C@@H]8CCCN(C3=O)N8)(C)C
SMILES OpenEye OEToolkits 3.1.0.0 CCC(=O)N1COC2(C1C)CCN(CC2)C(=O)N(C)C(C(C)C)C(=O)NC3CN4CCC=C(C4)c5ccc6c(c5)c(c(n6CC(F)(F)F)c7cccnc7C(C)OC)CC(COC(=O)C8CCCN(C3=O)N8)(C)C
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