Structural Complex
Chemical ID: A1DKD
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-[(1M,8S,10R,14S,21M)-22-ethyl-4-hydroxy-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]acetamide (non-preferred name)
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1OCCCc2c(-c3cccnc3)[nH]c3ccc(cc23)-c2cccc(c2)C[C@H](NC(=O)[C@H](C2CCCC2)N2CC[C@]3(CCN(C(=O)CCC4CC4)C3)C2=O)C(=O)N2CCC[C@@H]1N2
InChI: InChI=1S/C50H59N7O6/c58-43(19-16-32-14-15-32)55-24-20-50(31-55)21-25-56(49(50)62)45(34-8-1-2-9-34)46(59)53-42-28-33-7-3-10-35(27-33)36-17-18-40-39(29-36)38(44(52-40)37-11-4-22-51-30-37)12-6-26-63-48(61)41-13-5-23-57(54-41)47(42)60/h3-4,7,10-11,17-18,22,27,29-30,32,34,41-42,45,52,54H,1-2,5-6,8-9,12-16,19-21,23-26,28,31H2,(H,53,59)/t41-,42-,45-,50-/m0/s1
InChI Key: HFRORWWNNGNNTD-NKXYNTAYSA-N
Physiochemical Descriptor:
Formula: C57 H74 N8 O9
Molecular weight: 1015.246
Hydrogen Bond Acceptor: 12
Hydrogen Bond Donor: 5
Rotatable Bonds: 11
Heavy Atoms: 74
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-[(1M,8S,10R,14S,21M)-22-ethyl-4-hydroxy-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]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}-[(8~{S},14~{S})-22-ethyl-21-[2-[(1~{S})-1-methoxyethyl]pyridin-3-yl]-18,18-dimethyl-4-oxidanyl-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]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)NC1Cc2cc(cc(O)c2)c2ccc3c(c2)c(CC(C)(C)COC(=O)C2CCCN(N2)C1=O)c(n3CC)c1cccnc1C(C)OC
InChI InChI 1.06 InChI=1S/C57H74N8O9/c1-6-63-45-18-17-37-29-41(45)42(49(63)40-13-9-21-59-47(40)33(2)73-5)30-56(3,4)32-74-54(71)43-14-10-22-65(61-43)52(69)44(27-34-25-38(37)28-39(66)26-34)60-51(68)48(35-11-7-8-12-35)64-24-20-57(55(64)72)19-23-62(31-57)53(70)46(58)50(67)36-15-16-36/h9,13,17-18,21,25-26,28-29,33,35-36,43-44,46,48,50,61,66-67H,6-8,10-12,14-16,19-20,22-24,27,30-32,58H2,1-5H3,(H,60,68)/t33-,43-,44-,46+,48-,50-,57-/m0/s1
InChIKey InChI 1.06 GENYICIGJOFDRR-SHWKIHJWSA-N
SMILES_CANONICAL CACTVS 3.385 CCn1c2ccc3cc2c(CC(C)(C)COC(=O)[C@@H]4CCC[N@@](N4)C(=O)[C@H](Cc5cc(O)cc3c5)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](Cc5cc(O)cc3c5)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 CCn1c2ccc-3cc2c(c1c4cccnc4[C@H](C)OC)CC(COC(=O)[C@@H]5CCCN(N5)C(=O)[C@H](Cc6cc3cc(c6)O)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 CCn1c2ccc-3cc2c(c1c4cccnc4C(C)OC)CC(COC(=O)C5CCCN(N5)C(=O)C(Cc6cc3cc(c6)O)NC(=O)C(C7CCCC7)N8CCC9(C8=O)CCN(C9)C(=O)C(C(C1CC1)O)N)(C)C
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