Structural Complex
Chemical ID: A1DKX
IUPAC Name: N-[(2S)-1-{[(1P,8S,10R,14S,21M)-22-ethyl-21-{2-[(1S)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]amino}-3-methyl-1-oxobutan-2-yl]-N-methyl-2-propanoyl-2,8-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(CCNC2)CC1)N[C@H]1Cc2cccc(c2)-c2ccc3[nH]c(-c4cccnc4)c(c3c2)CCCOC(=O)[C@@H]2CCCN(N2)C1=O
InChI: InChI=1S/C41H48N8O5/c50-36(25-44-40(53)48-18-13-41(14-19-48)12-16-43-26-41)45-35-22-27-5-1-6-28(21-27)29-10-11-33-32(23-29)31(37(46-33)30-7-2-15-42-24-30)8-4-20-54-39(52)34-9-3-17-49(47-34)38(35)51/h1-2,5-7,10-11,15,21,23-24,34-35,43,46-47H,3-4,8-9,12-14,16-20,22,25-26H2,(H,44,53)(H,45,50)/t34-,35-/m0/s1
InChI Key: AUTACTLDVHMDOE-PXLJZGITSA-N
Physiochemical Descriptor:
Formula: C55 H74 N8 O7
Molecular weight: 959.225
Hydrogen Bond Acceptor: 10
Hydrogen Bond Donor: 2
Rotatable Bonds: 18
Heavy Atoms: 70
Systematic name
Program Version Descriptor
ACDLabs 14.52 N-[(2S)-1-{[(1P,8S,10R,14S,21M)-22-ethyl-21-{2-[(1S)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]amino}-3-methyl-1-oxobutan-2-yl]-N-methyl-2-propanoyl-2,8-diazaspiro[4.5]decane-8-carboxamide (non-preferred name)
OpenEye OEToolkits 3.1.0.0 ~{N}-[(2~{S})-1-[[(8~{S},14~{S})-22-ethyl-21-[2-[(1~{S})-1-methoxyethyl]pyridin-3-yl]-18,18-dimethyl-9,15-bis(oxidanylidene)-16-oxa-10,22,28-triazapentacyclo[18.5.2.1^{2,6}.1^{10,14}.0^{23,27}]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]-~{N}-methyl-2-propanoyl-2,8-diazaspiro[4.5]decane-8-carboxamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 CCC(=O)N1CCC2(CCN(CC2)C(=O)N(C)C(C(C)C)C(=O)NC2Cc3cccc(c3)c3ccc4c(c3)c(CC(C)(C)COC(=O)C3CCCN(N3)C2=O)c(n4CC)c2cccnc2C(C)OC)C1
InChI InChI 1.06 InChI=1S/C55H74N8O7/c1-10-46(64)61-28-23-55(33-61)21-26-60(27-22-55)53(68)59(8)48(35(3)4)50(65)57-44-30-37-15-12-16-38(29-37)39-19-20-45-41(31-39)42(49(62(45)11-2)40-17-13-24-56-47(40)36(5)69-9)32-54(6,7)34-70-52(67)43-18-14-25-63(58-43)51(44)66/h12-13,15-17,19-20,24,29,31,35-36,43-44,48,58H,10-11,14,18,21-23,25-28,30,32-34H2,1-9H3,(H,57,65)/t36-,43-,44-,48-/m0/s1
InChIKey InChI 1.06 OUZIPXJLBBHQNY-LWFLJPBESA-N
SMILES_CANONICAL CACTVS 3.385 CCn1c2ccc3cc2c(CC(C)(C)COC(=O)[C@@H]4CCC[N@@](N4)C(=O)[C@H](Cc5cccc3c5)NC(=O)[C@H](C(C)C)N(C)C(=O)N6CC[C@]7(CC6)CCN(C7)C(=O)CC)c1c8cccnc8[C@H](C)OC
SMILES CACTVS 3.385 CCn1c2ccc3cc2c(CC(C)(C)COC(=O)[CH]4CCC[N](N4)C(=O)[CH](Cc5cccc3c5)NC(=O)[CH](C(C)C)N(C)C(=O)N6CC[C]7(CC6)CCN(C7)C(=O)CC)c1c8cccnc8[CH](C)OC
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CCC(=O)N1CCC2(C1)CCN(CC2)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@H]3Cc4cccc(c4)-c5ccc6c(c5)c(c(n6CC)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)N1CCC2(C1)CCN(CC2)C(=O)N(C)C(C(C)C)C(=O)NC3Cc4cccc(c4)-c5ccc6c(c5)c(c(n6CC)c7cccnc7C(C)OC)CC(COC(=O)C8CCCN(C3=O)N8)(C)C
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