Geometry & MOs

Info

ID:

224187

PubChem CID:

85339835

Reduced:

N7O8C30H50 (2)

Stoich.:

A7B8C30D50 (2)

Weight, g/mol:

1276.616013

ΔHf, kcal/mol:

-685.49

Dipole, Da:

2.62

IP(EA), eV:

 -9.28(-0.85)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[4-amino-2-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]butanedioic acid

Drug info:

PubChemData

Smile

CC1C(C(C(C(O1)OC2C(CC(C(C2O)OC3C(CC(C(O3)CN)O)N)N)N)O)N)CN4CCN(CC4)C(=O)C5=CC=CC=C5C6=CC=CC=C6C(=O)N7CCN(CC7)CC8C(OC(C(C8N)O)OC9C(CC(C(C9O)OC1C(CC(C(O1)CN)O)N)N)N)C

DOS

IR

Vibrations