Geometry & MOs

Info

ID:

448476

PubChem CID:

135291262

Reduced:

NO7C34H55 (1)

Stoich.:

AB7C34D55 (1)

Weight, g/mol:

1251.857018

ΔHf, kcal/mol:

-373.71

Dipole, Da:

4.52

IP(EA), eV:

 -9.41(0.5)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(Z,3S,4R)-N-[(2R)-1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2,3-dimethylbutanoyl]-methylamino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyloct-6-enamide

Drug info:

PubChemData

Smile

CC1CC(C(OC1C(C)C)(CC(=O)N2CCCCC2C(=O)OC(C(C)C)/C(=C/C(=C/C3CC(C(C=C3)O)O)/C)/C)O)C

DOS

IR

Vibrations