Geometry & MOs

Info

ID:

435099

PubChem CID:

135180412

Reduced:

O9N10C57H62 (1)

Stoich.:

A9B10C57D62 (1)

Weight, g/mol:

1444.555528

ΔHf, kcal/mol:

-204.2

Dipole, Da:

7.03

IP(EA), eV:

 -8.6(-0.97)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-[5-[[(3R,5S)-1-[(2R)-3-methyl-2-[3-[[(3R,5S)-1-[(2R)-3-methyl-2-(5-methyl-1,3,4-oxadiazol-2-yl)butanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2-oxazol-5-yl]butanoyl]-5-[[(1S)-1-[4-(1,3-oxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-3-yl]oxymethyl]-1,2,4-thiadiazol-3-yl]butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CC1=C(N=CN1C)C2=CC=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)C)N4CC5=CC=CC=C5C4=O)OC6=CC7=C(CN(C7=O)[C@@H](C(C)C)C(=O)N8C[C@@H](C[C@H]8C(=O)NCC9=CC=C(C=C9)C1=NOC=N1)O)C=C6

DOS

IR

Vibrations