Geometry & MOs

Info

ID:

47554

PubChem CID:

10534208

Reduced:

N6O13C60H78 (1)

Stoich.:

A6B13C60D78 (1)

Weight, g/mol:

1121.680845

ΔHf, kcal/mol:

-538.37

Dipole, Da:

6.77

IP(EA), eV:

 -9.11(-0.05)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[3-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-2,5-dioxopyrrolidin-1-yl]acetyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanamide

Drug info:

PubChemData

Smile

C[C@H]([C@@H](C(=O)OCC1=CC=CC=C1)NC(=O)[C@H](COCC2=CC=CC=C2)NC(=O)[C@@H]3CCCN3C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)OCC4=CC=CC=C4)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)OCC5=CC=CC=C5

DOS

IR

Vibrations