Geometry & MOs

Info

ID:

223109

PubChem CID:

85334521

Reduced:

N8O9C24H42 (2)

Stoich.:

A8B9C24D42 (2)

Weight, g/mol:

1173.482598

ΔHf, kcal/mol:

-876.42

Dipole, Da:

10.21

IP(EA), eV:

 -9.28(-0.32)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[2-[[2-[[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-5-[[1-[[3-carboxy-1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

CC(C)C(C(=O)NC(CCC(=O)N)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C1CCCN1C(=O)C(C(C)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(C(C)C)NC(=O)C(C(C)O)NC(=O)C(CCC(=O)N)N

DOS

IR

Vibrations