Structural Complex
Chemical ID: A1DJ5
IUPAC Name: (2S)-2-{(5S)-7-[(2R,3S)-2-amino-3-cyclopropyl-3-hydroxypropanoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl}-2-cyclopentyl-N-[(2S,6S,8S,10R,14S,21M)-22-ethyl-21-{2-[(1S)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetraazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),20,23,26-tetraen-8-yl]acetamide (non-preferred name)
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1OCCCc2c(-c3cccnc3)[nH]c3ccc(cc23)N2CCO[C@@H](C[C@H](NC(=O)[C@H](C3CCCC3)N3CC[C@]4(CCN(C(=O)CCC5CC5)C4)C3=O)C(=O)N3CCC[C@@H]1N3)C2
InChI: InChI=1S/C48H62N8O7/c57-41(16-13-31-11-12-31)54-21-17-48(30-54)18-22-55(47(48)61)43(32-6-1-2-7-32)44(58)51-40-27-35-29-53(23-25-62-35)34-14-15-38-37(26-34)36(42(50-38)33-8-3-19-49-28-33)9-5-24-63-46(60)39-10-4-20-56(52-39)45(40)59/h3,8,14-15,19,26,28,31-32,35,39-40,43,50,52H,1-2,4-7,9-13,16-18,20-25,27,29-30H2,(H,51,58)/t35-,39-,40-,43-,48-/m0/s1
InChI Key: HPWSAVPLTSHWOY-FLNNKNCUSA-N
Physiochemical Descriptor:
Formula: C55 H77 N9 O9
Molecular weight: 1008.255
Hydrogen Bond Acceptor: 13
Hydrogen Bond Donor: 4
Rotatable Bonds: 11
Heavy Atoms: 73
Systematic name
Program Version Descriptor
ACDLabs 14.52 (2S)-2-{(5S)-7-[(2R,3S)-2-amino-3-cyclopropyl-3-hydroxypropanoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl}-2-cyclopentyl-N-[(2S,6S,8S,10R,14S,21M)-22-ethyl-21-{2-[(1S)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-5,16-dioxa-2,10,22,28-tetraazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),20,23,26-tetraen-8-yl]acetamide (non-preferred name)
OpenEye OEToolkits 3.1.0.0 (2~{S})-2-[(5~{S})-7-[(2~{R},3~{S})-2-azanyl-3-cyclopropyl-3-oxidanyl-propanoyl]-1-oxidanylidene-2,7-diazaspiro[4.4]nonan-2-yl]-2-cyclopentyl-~{N}-[(6~{S},8~{S},14~{S})-22-ethyl-21-[2-[(1~{S})-1-methoxyethyl]pyridin-3-yl]-18,18-dimethyl-9,15-bis(oxidanylidene)-5,16-dioxa-2,10,22,28-tetrazapentacyclo[18.5.2.1^{2,6}.1^{10,14}.0^{23,27}]nonacosa-1(26),20,23(27),24-tetraen-8-yl]ethanamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 OC(C1CC1)C(N)C(=O)N1CCC2(C1)CCN(C2=O)C(C1CCCC1)C(=O)NC1CC2CN(CCO2)c2cc3c(CC(C)(C)COC(=O)C4CCCN(N4)C1=O)c(c1cccnc1C(C)OC)n(CC)c3cc2
InChI InChI 1.06 InChI=1S/C55H77N9O9/c1-6-62-43-18-17-36-27-39(43)40(47(62)38-13-9-21-57-45(38)33(2)71-5)29-54(3,4)32-73-52(69)41-14-10-22-64(59-41)50(67)42(28-37-30-60(36)25-26-72-37)58-49(66)46(34-11-7-8-12-34)63-24-20-55(53(63)70)19-23-61(31-55)51(68)44(56)48(65)35-15-16-35/h9,13,17-18,21,27,33-35,37,41-42,44,46,48,59,65H,6-8,10-12,14-16,19-20,22-26,28-32,56H2,1-5H3,(H,58,66)/t33-,37-,41-,42-,44+,46-,48-,55-/m0/s1
InChIKey InChI 1.06 OHWUMGQBXQIECO-YANXPILFSA-N
SMILES_CANONICAL CACTVS 3.385 CCn1c2ccc3cc2c(CC(C)(C)COC(=O)[C@@H]4CCC[N@@](N4)C(=O)[C@H](C[C@H]5C[N@@]3CCO5)NC(=O)[C@H](C6CCCC6)N7CC[C@]8(CCN(C8)C(=O)[C@H](N)[C@@H](O)C9CC9)C7=O)c1c%10cccnc%10[C@H](C)OC
SMILES CACTVS 3.385 CCn1c2ccc3cc2c(CC(C)(C)COC(=O)[CH]4CCC[N](N4)C(=O)[CH](C[CH]5C[N]3CCO5)NC(=O)[CH](C6CCCC6)N7CC[C]8(CCN(C8)C(=O)[CH](N)[CH](O)C9CC9)C7=O)c1c%10cccnc%10[CH](C)OC
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CCn1c2ccc3cc2c(c1c4cccnc4[C@H](C)OC)CC(COC(=O)[C@@H]5CCCN(N5)C(=O)[C@H](C[C@H]6CN3CCO6)NC(=O)[C@H](C7CCCC7)N8CC[C@@]9(C8=O)CCN(C9)C(=O)[C@@H]([C@H](C1CC1)O)N)(C)C
SMILES OpenEye OEToolkits 3.1.0.0 CCn1c2ccc3cc2c(c1c4cccnc4C(C)OC)CC(COC(=O)C5CCCN(N5)C(=O)C(CC6CN3CCO6)NC(=O)C(C7CCCC7)N8CCC9(C8=O)CCN(C9)C(=O)C(C(C1CC1)O)N)(C)C
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