Structural Complex
Chemical ID: A1DJY
IUPAC Name: (2S)-2-{(5S)-7-[(2R)-2-amino-3-cyclopropylpropanoyl]-1-oxo-2,7-diazaspiro[4.4]non-3-en-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)N2C=C[C@]3(CCN(C(=O)CCC4CC4)C3)C2=O)C(=O)N2CCC[C@@H]1N2
InChI: InChI=1S/C50H57N7O6/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/h3-4,7,10-11,17-18,21-22,25,27,29-30,32,34,41-42,45,52,54H,1-2,5-6,8-9,12-16,19-20,23-24,26,28,31H2,(H,53,59)/t41-,42-,45-,50-/m0/s1
InChI Key: JZVHFGVABNDVKG-NKXYNTAYSA-N
Physiochemical Descriptor:
Formula: C57 H72 N8 O8
Molecular weight: 997.230
Hydrogen Bond Acceptor: 11
Hydrogen Bond Donor: 4
Rotatable Bonds: 11
Heavy Atoms: 73
Systematic name
Program Version Descriptor
ACDLabs 14.52 (2S)-2-{(5S)-7-[(2R)-2-amino-3-cyclopropylpropanoyl]-1-oxo-2,7-diazaspiro[4.4]non-3-en-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})-2-azanyl-3-cyclopropyl-propanoyl]-1-oxidanylidene-2,7-diazaspiro[4.4]non-3-en-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 NC(CC1CC1)C(=O)N1CCC2(C=CN(C2=O)C(C2CCCC2)C(=O)NC2Cc3cc(cc(O)c3)c3ccc4c(c3)c(CC(C)(C)COC(=O)C3CCCN(N3)C2=O)c(n4CC)c2cccnc2C(C)OC)C1
InChI InChI 1.06 InChI=1S/C57H72N8O8/c1-6-63-47-18-17-38-30-42(47)43(50(63)41-13-9-21-59-48(41)34(2)72-5)31-56(3,4)33-73-54(70)45-14-10-22-65(61-45)53(69)46(28-36-25-39(38)29-40(66)26-36)60-51(67)49(37-11-7-8-12-37)64-24-20-57(55(64)71)19-23-62(32-57)52(68)44(58)27-35-15-16-35/h9,13,17-18,20-21,24-26,29-30,34-35,37,44-46,49,61,66H,6-8,10-12,14-16,19,22-23,27-28,31-33,58H2,1-5H3,(H,60,67)/t34-,44+,45-,46-,49-,57-/m0/s1
InChIKey InChI 1.06 UQYZEQMGXZJMDH-TZUZTMQHSA-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)N7C=C[C@]8(CCN(C8)C(=O)[C@H](N)CC9CC9)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)N7C=C[C]8(CCN(C8)C(=O)[CH](N)CC9CC9)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)N8C=C[C@@]9(C8=O)CCN(C9)C(=O)[C@@H](CC1CC1)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)N8C=CC9(C8=O)CCN(C9)C(=O)C(CC1CC1)N)(C)C
Feedback Form
Name
Email
Institute
Feedback