Structural Complex
Chemical ID: A1DJ6
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-[(2S,6S,8S,10R,14S,21M)-21-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-22-ethyl-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(-c3cncc(N4CCN(C5CC5)CC4)c3)[nH]c3ccc(cc23)N2CCO[C@@H](C[C@H](NC(=O)[C@H](C3CCCC3)N3CC[C@]4(CCN(C(=O)CCC5CC5)C4)C3)C(=O)N3CCC[C@@H]1N3)C2
InChI: InChI=1S/C55H76N10O6/c66-49(16-11-37-9-10-37)63-20-17-55(35-63)18-21-64(36-55)51(38-5-1-2-6-38)52(67)58-48-31-43-34-62(26-28-70-43)41-14-15-46-45(30-41)44(7-4-27-71-54(69)47-8-3-19-65(59-47)53(48)68)50(57-46)39-29-42(33-56-32-39)61-24-22-60(23-25-61)40-12-13-40/h14-15,29-30,32-33,37-38,40,43,47-48,51,57,59H,1-13,16-28,31,34-36H2,(H,58,67)/t43-,47-,48-,51-,55-/m0/s1
InChI Key: OOTJQEBNMJBQFY-BWYJHGHLSA-N
Physiochemical Descriptor:
Formula: C62 H91 N11 O8
Molecular weight: 1118.455
Hydrogen Bond Acceptor: 15
Hydrogen Bond Donor: 4
Rotatable Bonds: 13
Heavy Atoms: 81
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-[(2S,6S,8S,10R,14S,21M)-21-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-22-ethyl-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})-2-[(2~{R},3~{S})-2-azanyl-3-cyclopropyl-3-oxidanyl-propanoyl]-2,7-diazaspiro[4.4]nonan-7-yl]-2-cyclopentyl-~{N}-[(6~{S},8~{S},14~{S})-21-[5-(4-cyclopropylpiperazin-1-yl)-2-[(1~{S})-1-methoxyethyl]pyridin-3-yl]-22-ethyl-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(CCN(C2)C(C2CCCC2)C(=O)NC2CC3CN(CCO3)c3cc4c(CC(C)(C)COC(=O)C5CCCN(N5)C2=O)c(c2cc(cnc2C(C)OC)N2CCN(CC2)C2CC2)n(CC)c4cc3)C1
InChI InChI 1.06 InChI=1S/C62H91N11O8/c1-6-72-51-18-17-43-30-46(51)48(55(72)47-31-44(34-64-53(47)39(2)79-5)68-26-24-67(25-27-68)42-15-16-42)33-61(3,4)38-81-60(78)49-12-9-21-73(66-49)58(76)50(32-45-35-69(43)28-29-80-45)65-57(75)54(40-10-7-8-11-40)70-22-19-62(36-70)20-23-71(37-62)59(77)52(63)56(74)41-13-14-41/h17-18,30-31,34,39-42,45,49-50,52,54,56,66,74H,6-16,19-29,32-33,35-38,63H2,1-5H3,(H,65,75)/t39-,45-,49-,50-,52+,54-,56-,62-/m0/s1
InChIKey InChI 1.06 HMENXEOGGUMJQQ-MBTVNISESA-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)c1c%10cc(cnc%10[C@H](C)OC)N%11CCN(CC%11)C%12CC%12
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)c1c%10cc(cnc%10[CH](C)OC)N%11CCN(CC%11)C%12CC%12
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CCn1c2ccc3cc2c(c1c4cc(cnc4[C@H](C)OC)N5CCN(CC5)C6CC6)CC(COC(=O)[C@@H]7CCCN(N7)C(=O)[C@H](C[C@H]8CN3CCO8)NC(=O)[C@H](C9CCCC9)N1CC[C@@]2(C1)CCN(C2)C(=O)[C@@H]([C@H](C1CC1)O)N)(C)C
SMILES OpenEye OEToolkits 3.1.0.0 CCn1c2ccc3cc2c(c1c4cc(cnc4C(C)OC)N5CCN(CC5)C6CC6)CC(COC(=O)C7CCCN(N7)C(=O)C(CC8CN3CCO8)NC(=O)C(C9CCCC9)N1CCC2(C1)CCN(C2)C(=O)C(C(C1CC1)O)N)(C)C
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