Geometry & MOs

Info

ID:

314064

PubChem CID:

126620237

Reduced:

ClS2O6N10C54H69 (1)

Stoich.:

AB2C6D10E54F69 (1)

Weight, g/mol:

1049.453484

ΔHf, kcal/mol:

-165.4

Dipole, Da:

1.67

IP(EA), eV:

 -8.86(-0.88)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4R)-1-[(2S)-2-[[2-[4-[4-[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]-1,4-diazepan-1-yl]piperidin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=N[C@H](C(=N)N2C(=N)C)CC(=O)NC3CC(C3)OC4CCN(CC4)[C@H](C)C(=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