Geometry & MOs

Info

ID:

215532

PubChem CID:

85084873

Reduced:

S3O7N8H48C53 (1)

Stoich.:

A3B7C8D48E53 (1)

Weight, g/mol:

1006.356476

ΔHf, kcal/mol:

5.04

Dipole, Da:

7.51

IP(EA), eV:

 -9.0(-0.98)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[[2-[[2-[[2-[2-[[2-acetamido-3-(4-sulfooxyphenyl)propanoyl]amino]cyclopentyl]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)NC1=NC(=CS1)C(=NOC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)NC5C6N(C5=O)C(=C(CS6)SCCC7=NNN=C7)C(=O)OC(C8=CC=CC=C8)C9=CC=CC=C9

DOS

IR

Vibrations