Geometry & MOs

Info

ID:

436990

PubChem CID:

135213567

Reduced:

S2N7O10C57H91 (1)

Stoich.:

A2B7C10D57E91 (1)

Weight, g/mol:

1388.65672

ΔHf, kcal/mol:

-426.43

Dipole, Da:

5.82

IP(EA), eV:

 -8.48(-1.34)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[[3-[[(2R)-3-(3-chloro-4-methoxyphenyl)-2-[[(E,6S)-6-[(2R)-3-[4-[[4-[3-[[2-[2-[3-[2-[2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]phenyl]disulfanyl]-3-methylbutyl]piperazin-1-yl]methyl]phenyl]oxiran-2-yl]hept-2-enoyl]amino]propanoyl]amino]-2,2-dimethylpropanoyl]amino]-4-methylpentanoic acid

Drug info:

PubChemData

Smile

C[C@@H](CC/C=C/C(=O)NCC(=O)NCC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)OC)[C@@H]1C(O1)C2=CC=C(C=C2)CN3CCN(CC3)CC[C@H](C)SSC4=CC=CC=C4CC(=O)NCCCOCCOCCOCCCNC

DOS

IR

Vibrations