Structural Complex
Chemical ID: A1DJ7
IUPAC Name: (2S)-2-{(5S)-7-[(2R)-3-cyclopropyl-2-(methylamino)propanoyl]-2,7-diazaspiro[4.4]nonan-2-yl}-N-[(1P,7S,9R,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-methylbutanamide (non-preferred name)
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(CN1CC[C@]2(CCN(C(=O)CCC3CC3)C2)C1)N[C@H]1Cc2nc(cs2)-c2ccc3[nH]c(-c4cncc(N5CCN(C6CC6)CC5)c4)c(c3c2)CCCOC(=O)[C@@H]2CCCN(N2)C1=O
InChI: InChI=1S/C49H62N10O5S/c60-43(28-55-16-13-49(30-55)14-17-58(31-49)45(61)12-7-32-5-6-32)51-41-25-44-52-42(29-65-44)33-8-11-39-38(24-33)37(3-2-22-64-48(63)40-4-1-15-59(54-40)47(41)62)46(53-39)34-23-36(27-50-26-34)57-20-18-56(19-21-57)35-9-10-35/h8,11,23-24,26-27,29,32,35,40-41,53-54H,1-7,9-10,12-22,25,28,30-31H2,(H,51,60)/t40-,41-,49-/m0/s1
InChI Key: KCGLTMIDMONIAP-GUNZWIIFSA-N
Physiochemical Descriptor:
Formula: C60 H85 N11 O6 S
Molecular weight: 1088.452
Hydrogen Bond Acceptor: 14
Hydrogen Bond Donor: 3
Rotatable Bonds: 14
Heavy Atoms: 78
Systematic name
Program Version Descriptor
ACDLabs 14.52 (2S)-2-{(5S)-7-[(2R)-3-cyclopropyl-2-(methylamino)propanoyl]-2,7-diazaspiro[4.4]nonan-2-yl}-N-[(1P,7S,9R,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-methylbutanamide (non-preferred name)
OpenEye OEToolkits 3.1.0.0 (2~{S})-2-[(5~{S})-2-[(2~{R})-3-cyclopropyl-2-(methylamino)propanoyl]-2,7-diazaspiro[4.4]nonan-7-yl]-~{N}-[(7~{S},13~{S})-20-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1~{S})-1-methoxyethyl]pyridin-3-yl]-21-ethyl-17,17-dimethyl-8,14-bis(oxidanylidene)-15-oxa-4-thia-9,21,27,28-tetrazapentacyclo[17.5.2.1^{2,5}.1^{9,13}.0^{22,26}]octacosa-1(25),2,5(28),19,22(26),23-hexaen-7-yl]-3-methyl-butanamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 CNC(CC1CC1)C(=O)N1CCC2(CCN(C2)C(C(C)C)C(=O)NC2Cc3nc(cs3)c3ccc4n(CC)c(c5cc(cnc5C(C)OC)N5CCN(CC5)C5CC5)c(CC(C)(C)COC(=O)C5CCCN(N5)C2=O)c4c3)C1
InChI InChI 1.06 InChI=1S/C60H85N11O6S/c1-9-70-50-17-14-40-28-43(50)45(54(70)44-29-42(32-62-52(44)38(4)76-8)67-25-23-66(24-26-67)41-15-16-41)31-59(5,6)36-77-58(75)46-11-10-20-71(65-46)57(74)48(30-51-63-49(40)33-78-51)64-55(72)53(37(2)3)68-21-18-60(34-68)19-22-69(35-60)56(73)47(61-7)27-39-12-13-39/h14,17,28-29,32-33,37-39,41,46-48,53,61,65H,9-13,15-16,18-27,30-31,34-36H2,1-8H3,(H,64,72)/t38-,46-,47+,48-,53-,60-/m0/s1
InChIKey InChI 1.06 AYEAGFYFFOMOPZ-OESJWCBESA-N
SMILES_CANONICAL CACTVS 3.385 CCn1c2ccc3cc2c(CC(C)(C)COC(=O)[C@@H]4CCC[N@@](N4)C(=O)[C@H](Cc5scc3n5)NC(=O)[C@H](C(C)C)N6CC[C@]7(CCN(C7)C(=O)[C@@H](CC8CC8)NC)C6)c1c9cc(cnc9[C@H](C)OC)N%10CCN(CC%10)C%11CC%11
SMILES CACTVS 3.385 CCn1c2ccc3cc2c(CC(C)(C)COC(=O)[CH]4CCC[N](N4)C(=O)[CH](Cc5scc3n5)NC(=O)[CH](C(C)C)N6CC[C]7(CCN(C7)C(=O)[CH](CC8CC8)NC)C6)c1c9cc(cnc9[CH](C)OC)N%10CCN(CC%10)C%11CC%11
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CCn1c2ccc-3cc2c(c1c4cc(cnc4[C@H](C)OC)N5CCN(CC5)C6CC6)CC(COC(=O)[C@@H]7CCCN(N7)C(=O)[C@H](Cc8nc3cs8)NC(=O)[C@H](C(C)C)N9CC[C@@]1(C9)CCN(C1)C(=O)[C@@H](CC1CC1)NC)(C)C
SMILES OpenEye OEToolkits 3.1.0.0 CCn1c2ccc-3cc2c(c1c4cc(cnc4C(C)OC)N5CCN(CC5)C6CC6)CC(COC(=O)C7CCCN(N7)C(=O)C(Cc8nc3cs8)NC(=O)C(C(C)C)N9CCC1(C9)CCN(C1)C(=O)C(CC1CC1)NC)(C)C
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