Geometry & MOs

Info

ID:

323030

PubChem CID:

126671832

Reduced:

ClS2O7N10C52H59 (1)

Stoich.:

AB2C7D10E52F59 (1)

Weight, g/mol:

1004.35925

ΔHf, kcal/mol:

-158.41

Dipole, Da:

7.12

IP(EA), eV:

 -9.01(-1.4)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4R)-1-[2-[3-[6-[2-[[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]ethoxy]pyridin-3-yl]propanoylamino]-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(=NC(C3=NN=C(N32)C)CC(=O)NC[C@H](C)OC4=NC=C(C=C4)OCC(=O)N[C@H](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