Geometry & MOs

Info

ID:

428602

PubChem CID:

135167781

Reduced:

N7O7C51H63 (1)

Stoich.:

A7B7C51D63 (1)

Weight, g/mol:

1041.539784

ΔHf, kcal/mol:

-238.54

Dipole, Da:

8.74

IP(EA), eV:

 -7.85(-1.49)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,4R)-1-[2-[3-[4-[4-[3-[ethyl(oxan-4-yl)amino]-4-methyl-5-[(2,4,6-trimethyl-1,2-dihydropyridin-3-yl)methylcarbamoyl]phenyl]phenoxy]butoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CCN(C1CCOCC1)C2=CC(=CC(=C2C)C(=O)NCC3=C(C=C(NC3C)C)C)C4=CC=C(C=C4)OCCCCN5CCN(CC5)C6=CC7=C(C=C6)C(=O)N(C7=O)C8CCC(=O)NC8=O

DOS

IR

Vibrations