Geometry & MOs

Info

ID:

223000

PubChem CID:

85333783

Reduced:

NSO13C45H49 (1)

Stoich.:

ABC13D45E49 (1)

Weight, g/mol:

847.356811

ΔHf, kcal/mol:

-431.85

Dipole, Da:

9.57

IP(EA), eV:

 -9.63(-1.18)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[1-[2-[[2-[[2-[[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoic acid

Drug info:

PubChemData

Smile

CC1=C2C(C(=O)C3(CCC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CS6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)C)OC(=O)C

DOS

IR

Vibrations