Geometry & MOs

Info

ID:

319125

PubChem CID:

126655001

Reduced:

ClSO5N9C56H64 (1)

Stoich.:

ABC5D9E56F64 (1)

Weight, g/mol:

996.36942

ΔHf, kcal/mol:

-103.85

Dipole, Da:

11.86

IP(EA), eV:

 -8.43(-1.33)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4R)-1-[(2R)-2-[4-[3-[(2R)-1-[[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]propan-2-yl]oxyphenyl]pyrazol-1-yl]-3-methylbutanoyl]-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C2=C(C1)N3C(=NN=C3[C@@H](N=C2C4=CC=C(C=C4)Cl)CC(=O)N[C@@H]5CCN(C5)C6=CC=C(C=C6)CC(=O)N[C@H](C(=O)N7C[C@@H](C[C@H]7C(=O)NC(C)C8=CC=C(C=C8)C9=C(C=CS9)C)O)C(C)(C)C)C)C

DOS

IR

Vibrations