Structural Complex
Chemical ID: A1CY5
IUPAC Name: methyl N-{[(2R)-1-({(5R,8S)-5-[(3-fluorophenyl)methyl]-2,7-dioxo-1,6-diazacyclododecan-8-yl}amino)-1-oxo-3-phenylpropan-2-yl]carbamoyl}-L-valinate
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1CC[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CCc2ccccc2)CCCCN1
InChI: InChI=1S/C26H33N3O3/c30-24-17-15-22(19-21-11-5-2-6-12-21)28-26(32)23(13-7-8-18-27-24)29-25(31)16-14-20-9-3-1-4-10-20/h1-6,9-12,22-23H,7-8,13-19H2,(H,27,30)(H,28,32)(H,29,31)/t22-,23+/m1/s1
InChI Key: KEVAXKIMJNDTOV-PKTZIBPZSA-N
Physiochemical Descriptor:
Formula: C33 H44 F N5 O6
Molecular weight: 625.731
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 5
Rotatable Bonds: 13
Heavy Atoms: 45
Systematic name
Program Version Descriptor
ACDLabs 14.52 methyl N-{[(2R)-1-({(5R,8S)-5-[(3-fluorophenyl)methyl]-2,7-dioxo-1,6-diazacyclododecan-8-yl}amino)-1-oxo-3-phenylpropan-2-yl]carbamoyl}-L-valinate
OpenEye OEToolkits 3.1.0.0 methyl (2~{S})-2-[[(2~{R})-1-[[(5~{R},8~{S})-5-[(3-fluorophenyl)methyl]-2,7-bis(oxidanylidene)-1,6-diazacyclododec-8-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]carbamoylamino]-3-methyl-butanoate
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=C(OC)C(NC(=O)NC(Cc1ccccc1)C(=O)NC1CCCCNC(=O)CCC(Cc2cccc(F)c2)NC1=O)C(C)C
InChI InChI 1.06 InChI=1S/C33H44FN5O6/c1-21(2)29(32(43)45-3)39-33(44)38-27(20-22-10-5-4-6-11-22)31(42)37-26-14-7-8-17-35-28(40)16-15-25(36-30(26)41)19-23-12-9-13-24(34)18-23/h4-6,9-13,18,21,25-27,29H,7-8,14-17,19-20H2,1-3H3,(H,35,40)(H,36,41)(H,37,42)(H2,38,39,44)/t25-,26+,27-,29+/m1/s1
InChIKey InChI 1.06 JXWBMCOYNYABKK-LEZVCQOQSA-N
SMILES_CANONICAL CACTVS 3.385 COC(=O)[C@@H](NC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]2CCCCNC(=O)CC[C@H](Cc3cccc(F)c3)NC2=O)C(C)C
SMILES CACTVS 3.385 COC(=O)[CH](NC(=O)N[CH](Cc1ccccc1)C(=O)N[CH]2CCCCNC(=O)CC[CH](Cc3cccc(F)c3)NC2=O)C(C)C
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CC(C)[C@@H](C(=O)OC)NC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]2CCCCNC(=O)CC[C@@H](NC2=O)Cc3cccc(c3)F
SMILES OpenEye OEToolkits 3.1.0.0 CC(C)C(C(=O)OC)NC(=O)NC(Cc1ccccc1)C(=O)NC2CCCCNC(=O)CCC(NC2=O)Cc3cccc(c3)F
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