Geometry & MOs

Info

ID:

17193

PubChem CID:

487451

Reduced:

SN7O9C37H59 (1)

Stoich.:

AB7C9D37E59 (1)

Weight, g/mol:

777.409498

ΔHf, kcal/mol:

-452.33

Dipole, Da:

10.72

IP(EA), eV:

 -8.47(-0.29)

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-4-methylsulfanyl-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](CCSC)C(=O)N)NC(=O)C

DOS

IR

Vibrations