ISDA: 3E22

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: TZT

IUPAC Name: SOBLIDOTIN

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(CC[C@@H]1CCCN1)NCCc1ccccc1

InChI: InChI=1S/C15H22N2O/c18-15(9-8-14-7-4-11-16-14)17-12-10-13-5-2-1-3-6-13/h1-3,5-6,14,16H,4,7-12H2,(H,17,18)/t14-/m0/s1

InChI Key: LNNHFMQBSVKCTE-AWEZNQCLSA-N

Physiochemical Descriptor:

Formula: C39 H67 N5 O6

Molecular weight: 701.979

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 2

Rotatable Bonds: 32

Heavy Atoms: 50

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	N,N-dimethyl-L-valyl-N-{(1S,2S)-2-methoxy-4-[(2S)-2-{(1R,2S)-1-methoxy-2-methyl-3-oxo-3-[(2-phenylethyl)amino]propyl}pyrrolidin-1-yl]-1-[(1R)-1-methylpropyl]-4-oxobutyl}-N-methyl-L-valinamide
OpenEye OEToolkits	1.5.0	(2S)-2-dimethylamino-N-[(2S)-1-[[(3S,4S,5R)-3-methoxy-1-[(2S)-2-[(1R,2S)-1-methoxy-2-methyl-3-oxo-3-(phenethylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxo-heptan-4-yl]-methyl-amino]-3-methyl-1-oxo-butan-2-yl]-3-methyl-butanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(N2C(C(OC)C(C(=O)NCCc1ccccc1)C)CCC2)CC(OC)C(N(C(=O)C(NC(=O)C(N(C)C)C(C)C)C(C)C)C)C(C)CC
SMILES_CANONICAL	CACTVS	3.341	CC[C@@H](C)[C@@H]([C@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@H](C)C(=O)NCCc2ccccc2)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C
SMILES	CACTVS	3.341	CC[CH](C)[CH]([CH](CC(=O)N1CCC[CH]1[CH](OC)[CH](C)C(=O)NCCc2ccccc2)OC)N(C)C(=O)[CH](NC(=O)[CH](C(C)C)N(C)C)C(C)C
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CC[C@@H](C)[C@@H]([C@H](CC(=O)N1CCC[C@H]1[C@@H]([C@H](C)C(=O)NCCc2ccccc2)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C
SMILES	OpenEye OEToolkits	1.5.0	CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NCCc2ccccc2)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)N(C)C
InChI	InChI	1.03	InChI=1S/C39H67N5O6/c1-13-27(6)35(43(10)39(48)33(25(2)3)41-38(47)34(26(4)5)42(8)9)31(49-11)24-32(45)44-23-17-20-30(44)36(50-12)28(7)37(46)40-22-21-29-18-15-14-16-19-29/h14-16,18-19,25-28,30-31,33-36H,13,17,20-24H2,1-12H3,(H,40,46)(H,41,47)/t27-,28+,30+,31+,33+,34+,35+,36-/m1/s1
InChIKey	InChI	1.03	DZMVCVHATYROOS-NRDHIEEJSA-N

Chemical Database Mapping

Database	Reference ID
PubChem	24978490
ZINC	ZINC000058638831