Geometry & MOs

Info

ID:

322998

PubChem CID:

126671698

Reduced:

ClS2O6N9C53H60 (1)

Stoich.:

AB2C6D9E53F60 (1)

Weight, g/mol:

1029.424102

ΔHf, kcal/mol:

-141.65

Dipole, Da:

12.77

IP(EA), eV:

 -9.13(-1.55)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4R)-1-(2-acetamido-3,3-dimethylbutanoyl)-N-[[2-[2-[3-[4-[(9S)-9-(2-anilino-2-oxoethyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenoxy]propoxy]ethoxy]-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NCCC(C)OC4=CC=C(C=C4)C(=O)NC(C(=O)N5C[C@@H](C[C@H]5C(=O)N[C@@H](C)C6=CC=C(C=C6)C7=C(N=CS7)C)O)C(C)(C)C)C8=CC=C(C=C8)Cl)C

DOS

IR

Vibrations