Geometry & MOs

Info

ID:

17194

PubChem CID:

487452

Reduced:

N7O9C37H59 (1)

Stoich.:

A7B9C37D59 (1)

Weight, g/mol:

745.437427

ΔHf, kcal/mol:

-439.46

Dipole, Da:

9.32

IP(EA), eV:

 -9.52(-0.05)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-3-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N)NC(=O)C

DOS

IR

Vibrations