146673107
  -OEChem-07152006082D

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M  END
> <PUBCHEM_COMPOUND_CID>
146673107

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1530

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
26

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/vAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAQAAABUAAAHgAQCAAADSjhmAYzwIPABgDIEiVSUAiCAAAhAgAIiIGIbIiLdjbAkbGXcAhm9gPa2Aed0aMOiAAAAAASAAAQAAAAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-[[(2S)-2-[3-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxo-butanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methyl-butanoyl]amino]-N-[4-(hydroxymethyl)phenyl]-5-ureido-pentanamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[[(2S)-2-[[3-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-1,4-dioxobutyl]amino]ethoxy]ethoxy]ethoxy]-1-oxopropyl]amino]-3-methyl-1-oxobutyl]amino]-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-[[(2<I>S</I>)-2-[3-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.0<SUP>4,9</SUP>]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)-<I>N</I>-[4-(hydroxymethyl)phenyl]pentanamide

> <PUBCHEM_IUPAC_NAME>
(2S)-2-[[(2S)-2-[3-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-5-(aminocarbonylamino)-2-[[(2S)-2-[3-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxidanylidene-butanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methyl-butanoyl]amino]-N-[4-(hydroxymethyl)phenyl]pentanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[[(2S)-2-[3-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-keto-butanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methyl-butanoyl]amino]-N-(4-methylolphenyl)-5-ureido-valeramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C46H59N7O10/c1-32(2)43(45(59)51-38(11-7-22-49-46(47)60)44(58)50-37-17-13-33(31-54)14-18-37)52-41(56)21-24-61-26-28-63-29-27-62-25-23-48-40(55)19-20-42(57)53-30-36-10-4-3-8-34(36)15-16-35-9-5-6-12-39(35)53/h3-6,8-10,12-14,17-18,32,38,43,54H,7,11,19-31H2,1-2H3,(H,48,55)(H,50,58)(H,51,59)(H,52,56)(H3,47,49,60)/t38-,43-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XBZPASAZKMZZJP-SEAIMCLSSA-N

> <PUBCHEM_XLOGP3_AA>
1.1

> <PUBCHEM_EXACT_MASS>
869.432341

> <PUBCHEM_MOLECULAR_FORMULA>
C46H59N7O10

> <PUBCHEM_MOLECULAR_WEIGHT>
870

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(C(=O)NC(CCCNC(=O)N)C(=O)NC1=CC=C(C=C1)CO)NC(=O)CCOCCOCCOCCNC(=O)CCC(=O)N2CC3=CC=CC=C3C#CC4=CC=CC=C42

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)[C@@H](C(=O)N[C@@H](CCCNC(=O)N)C(=O)NC1=CC=C(C=C1)CO)NC(=O)CCOCCOCCOCCNC(=O)CCC(=O)N2CC3=CC=CC=C3C#CC4=CC=CC=C42

> <PUBCHEM_CACTVS_TPSA>
240

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
869.432341

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
63

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
20  11  6
18  12  5
31  33  8
31  34  8
33  37  8
34  38  8
37  39  8
38  39  8
40  46  8
40  49  8
41  47  8
41  50  8
46  52  8
47  53  8
49  54  8
50  55  8
52  58  8
53  61  8
54  58  8
55  61  8

$$$$
