Structural Complex
Chemical ID: A1B0M
IUPAC Name: methyl N-{[2-({(3Z,5R,8R)-5-[(1H-indol-3-yl)methyl]-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl}amino)-2-oxoethyl]carbamoyl}-L-valinate
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1/C=C\[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CCCCCN1
InChI: InChI=1S/C19H23N3O2/c23-18-10-9-15(22-19(24)8-2-1-5-11-20-18)12-14-13-21-17-7-4-3-6-16(14)17/h3-4,6-7,9-10,13,15,21H,1-2,5,8,11-12H2,(H,20,23)(H,22,24)/b10-9-/t15-/m0/s1
InChI Key: IJQSXSYHGLBUCL-KVPUOBJLSA-N
Physiochemical Descriptor:
Formula: C28 H38 N6 O6
Molecular weight: 554.638
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 6
Rotatable Bonds: 11
Heavy Atoms: 40
Systematic name
Program Version Descriptor
ACDLabs 14.52 methyl N-{[2-({(3Z,5R,8R)-5-[(1H-indol-3-yl)methyl]-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl}amino)-2-oxoethyl]carbamoyl}-L-valinate
OpenEye OEToolkits 3.1.0.0 methyl (2~{S})-2-[[2-[[(5~{R},8~{R})-5-(1~{H}-indol-3-ylmethyl)-2,7-bis(oxidanylidene)-1,6-diazacyclododec-3-en-8-yl]amino]-2-oxidanylidene-ethyl]carbamoylamino]-3-methyl-butanoate
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=C(OC)C(NC(=O)NCC(=O)NC1CCCCNC(=O)C=CC(Cc2c[NH]c3ccccc32)NC1=O)C(C)C
InChI InChI 1.06 InChI=1S/C28H38N6O6/c1-17(2)25(27(38)40-3)34-28(39)31-16-24(36)33-22-10-6-7-13-29-23(35)12-11-19(32-26(22)37)14-18-15-30-21-9-5-4-8-20(18)21/h4-5,8-9,11-12,15,17,19,22,25,30H,6-7,10,13-14,16H2,1-3H3,(H,29,35)(H,32,37)(H,33,36)(H2,31,34,39)/t19-,22+,25-/m0/s1
InChIKey InChI 1.06 DAWUTQBEWBJPFI-SWHJIRTISA-N
SMILES_CANONICAL CACTVS 3.385 COC(=O)[C@@H](NC(=O)NCC(=O)N[C@@H]1CCCCNC(=O)\C=C/[C@@H](Cc2c[nH]c3ccccc23)NC1=O)C(C)C
SMILES CACTVS 3.385 COC(=O)[CH](NC(=O)NCC(=O)N[CH]1CCCCNC(=O)C=C[CH](Cc2c[nH]c3ccccc23)NC1=O)C(C)C
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CC(C)[C@@H](C(=O)OC)NC(=O)NCC(=O)N[C@@H]1CCCCNC(=O)C=C[C@H](NC1=O)Cc2c[nH]c3c2cccc3
SMILES OpenEye OEToolkits 3.1.0.0 CC(C)C(C(=O)OC)NC(=O)NCC(=O)NC1CCCCNC(=O)C=CC(NC1=O)Cc2c[nH]c3c2cccc3
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