Geometry & MOs

Info

ID:

223156

PubChem CID:

85334608

Reduced:

O13N17C59H91 (1)

Stoich.:

A13B17C59D91 (1)

Weight, g/mol:

1247.712539

ΔHf, kcal/mol:

-556.62

Dipole, Da:

5.01

IP(EA), eV:

 -8.52(-0.17)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[2-[[2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]propanoylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NC(C(C)C)C(=O)NC(CCCCN)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)O)N

DOS

IR

Vibrations