Geometry & MOs

Info

ID:

323013

PubChem CID:

126671715

Reduced:

ClS2O8N9C49H60 (1)

Stoich.:

AB2C8D9E49F60 (1)

Weight, g/mol:

1019.358915

ΔHf, kcal/mol:

-230.03

Dipole, Da:

3.78

IP(EA), eV:

 -9.11(-1.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4R)-1-[2-[[2-[2-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]propoxy]phenoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=N[C@@H](C3=NN=C(N32)C)CC(=O)NCCOCCOCCOCC(=O)NC(C(=O)N4C[C@@H](C[C@H]4C(=O)NCC5=CC=C(C=C5)C6=C(N=CS6)C)O)C(C)(C)C)C7=CC=C(C=C7)Cl)C

DOS

IR

Vibrations