Geometry & MOs

Info

ID:

223221

PubChem CID:

85334704

Reduced:

S2N16O17C56H92 (1)

Stoich.:

A2B16C17D56E92 (1)

Weight, g/mol:

757.36197

ΔHf, kcal/mol:

-806.99

Dipole, Da:

10.95

IP(EA), eV:

 -9.15(-0.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[11-[3-(diaminomethylideneamino)propyl]-8-[4-[(6-diazenylpyridine-3-carbonyl)amino]butyl]-10-methyl-3,6,9,12,15-pentaoxo-5-(6-oxopiperidin-3-yl)-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)C)C(=O)NC(CO)C(=O)NC(CCC(=O)N)C(=O)NC(CCSC)C(=O)NC(CCSC)C(=O)NCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCCN=C(N)N)N

DOS

IR

Vibrations