Geometry & MOs

Info

ID:

428600

PubChem CID:

135167779

Reduced:

SO9N11C60H79 (1)

Stoich.:

AB9C11D60E79 (1)

Weight, g/mol:

1059.586734

ΔHf, kcal/mol:

-303.11

Dipole, Da:

6.37

IP(EA), eV:

 -8.39(-0.6)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4R)-1-[(2S)-2-[[2-[5-[4-[3-[ethyl(oxan-4-yl)amino]-4-methyl-5-[(2,4,6-trimethyl-1,2-dihydropyridin-3-yl)methylcarbamoyl]phenyl]phenoxy]pentoxy]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

CCC(C)N1C2=CC(=CC(=C2C=N1)C(=O)NCC3=C(C=C(NC3=O)C)C)C4=CN=C(C=C4)N5CCN(CC5)CCOCCOCCOCC(=O)N[C@H](C(=O)N6C[C@@H](C[C@H]6C(=O)N[C@@H](C)C7=CC=C(C=C7)C8=C(N=CS8)C)O)C(C)(C)C

DOS

IR

Vibrations