Geometry & MOs

Info

ID:

215488

PubChem CID:

85084809

Reduced:

S2O9N11C44H63 (1)

Stoich.:

A2B9C11D44E63 (1)

Weight, g/mol:

954.433463

ΔHf, kcal/mol:

-376.52

Dipole, Da:

12.66

IP(EA), eV:

 -8.73(-0.43)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[(2-acetamido-3-phenylpropanoyl)amino]-5-[[1-[[1-[[6-amino-1-[[3-carboxy-1-[(1-carboxy-2-phenylethyl)amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

CC(C)(C)C(C(=O)NC(CCSC)C(=O)NC(CC(=O)N)C(=O)N)NC(=O)C(CC1=CN=CN1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCSC)NC(=O)C(CC3=CC=C(C=C3)O)N

DOS

IR

Vibrations