Structural Complex
Chemical ID: A1DJ4
IUPAC Name: (2S)-2-{(5S)-7-[(2R,3S)-2-amino-3-cyclopropyl-3-hydroxypropanoyl]-2,7-diazaspiro[4.4]nonan-2-yl}-2-cyclopentyl-N-[(1P,7S,9R,13S,20M)-21-ethyl-20-{2-[(1S)-1-methoxyethyl]pyridin-3-yl}-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]acetamide (non-preferred name)
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1OCCCc2c(-c3cccnc3)[nH]c3ccc(cc23)-c2csc(n2)C[C@H](NC(=O)[C@H](C2CCCC2)N2CC[C@]3(CCN(C(=O)CCC4CC4)C3)C2)C(=O)N2CCC[C@@H]1N2
InChI: InChI=1S/C47H58N8O5S/c56-41(16-13-30-11-12-30)53-21-17-47(28-53)18-22-54(29-47)43(31-6-1-2-7-31)44(57)51-38-25-40-49-39(27-61-40)32-14-15-36-35(24-32)34(42(50-36)33-8-3-19-48-26-33)9-5-23-60-46(59)37-10-4-20-55(52-37)45(38)58/h3,8,14-15,19,24,26-27,30-31,37-38,43,50,52H,1-2,4-7,9-13,16-18,20-23,25,28-29H2,(H,51,57)/t37-,38-,43-,47-/m0/s1
InChI Key: RBAUEECOACQKST-KKOSILONSA-N
Physiochemical Descriptor:
Formula: C54 H73 N9 O7 S
Molecular weight: 992.279
Hydrogen Bond Acceptor: 13
Hydrogen Bond Donor: 4
Rotatable Bonds: 11
Heavy Atoms: 71
Systematic name
Program Version Descriptor
ACDLabs 14.52 (2S)-2-{(5S)-7-[(2R,3S)-2-amino-3-cyclopropyl-3-hydroxypropanoyl]-2,7-diazaspiro[4.4]nonan-2-yl}-2-cyclopentyl-N-[(1P,7S,9R,13S,20M)-21-ethyl-20-{2-[(1S)-1-methoxyethyl]pyridin-3-yl}-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]acetamide (non-preferred name)
OpenEye OEToolkits 3.1.0.0 (2~{S})-2-[(5~{S})-2-[(2~{R},3~{S})-2-azanyl-3-cyclopropyl-3-oxidanyl-propanoyl]-2,7-diazaspiro[4.4]nonan-7-yl]-2-cyclopentyl-~{N}-[(7~{S},13~{S})-21-ethyl-20-[2-[(1~{S})-1-methoxyethyl]pyridin-3-yl]-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]ethanamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 OC(C1CC1)C(N)C(=O)N1CCC2(CCN(C2)C(C2CCCC2)C(=O)NC2Cc3nc(cs3)c3ccc4n(CC)c(c5cccnc5C(C)OC)c(CC(C)(C)COC(=O)C5CCCN(N5)C2=O)c4c3)C1
InChI InChI 1.06 InChI=1S/C54H73N9O7S/c1-6-62-42-18-17-35-25-37(42)38(47(62)36-13-9-21-56-45(36)32(2)69-5)27-53(3,4)31-70-52(68)39-14-10-22-63(59-39)50(66)40(26-43-57-41(35)28-71-43)58-49(65)46(33-11-7-8-12-33)60-23-19-54(29-60)20-24-61(30-54)51(67)44(55)48(64)34-15-16-34/h9,13,17-18,21,25,28,32-34,39-40,44,46,48,59,64H,6-8,10-12,14-16,19-20,22-24,26-27,29-31,55H2,1-5H3,(H,58,65)/t32-,39-,40-,44+,46-,48-,54-/m0/s1
InChIKey InChI 1.06 VVUVUOGRWPVWFK-FDHNFISSSA-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](C6CCCC6)N7CC[C@]8(CCN(C8)C(=O)[C@H](N)[C@@H](O)C9CC9)C7)c1c%10cccnc%10[C@H](C)OC
SMILES CACTVS 3.385 CCn1c2ccc3cc2c(CC(C)(C)COC(=O)[CH]4CCC[N](N4)C(=O)[CH](Cc5scc3n5)NC(=O)[CH](C6CCCC6)N7CC[C]8(CCN(C8)C(=O)[CH](N)[CH](O)C9CC9)C7)c1c%10cccnc%10[CH](C)OC
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CCn1c2ccc-3cc2c(c1c4cccnc4[C@H](C)OC)CC(COC(=O)[C@@H]5CCCN(N5)C(=O)[C@H](Cc6nc3cs6)NC(=O)[C@H](C7CCCC7)N8CC[C@@]9(C8)CCN(C9)C(=O)[C@@H]([C@H](C1CC1)O)N)(C)C
SMILES OpenEye OEToolkits 3.1.0.0 CCn1c2ccc-3cc2c(c1c4cccnc4C(C)OC)CC(COC(=O)C5CCCN(N5)C(=O)C(Cc6nc3cs6)NC(=O)C(C7CCCC7)N8CCC9(C8)CCN(C9)C(=O)C(C(C1CC1)O)N)(C)C
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