Geometry & MOs

Info

ID:

223212

PubChem CID:

85334692

Reduced:

N14O19C60H98 (1)

Stoich.:

A14B19C60D98 (1)

Weight, g/mol:

1318.713267

ΔHf, kcal/mol:

-919.39

Dipole, Da:

6.11

IP(EA), eV:

 -9.54(-0.42)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-amino-2-[[6-amino-2-[[2-[[4-carboxy-2-[[2-[[2-[[3-carboxy-2-[[1-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]hexanoic acid

Drug info:

PubChemData

Smile

CCC(C)C(C(=O)NC(C(C)O)C(=O)NC(CCC(=O)N)C(=O)NC(C)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(C)C(=O)NC(C(C)O)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)C)N

DOS

IR

Vibrations