Geometry & MOs

Info

ID:

223061

PubChem CID:

85334378

Reduced:

SO12N17C46H79 (1)

Stoich.:

AB12C17D46E79 (1)

Weight, g/mol:

1094.488018

ΔHf, kcal/mol:

-559.29

Dipole, Da:

7.15

IP(EA), eV:

 -9.13(-0.36)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[2-[[2-[[2-[[4-amino-2-[[5-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NC(CS)C(=O)NC(CCC(=O)N)C(=O)NC(C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CCCCN)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(=O)O)N

DOS

IR

Vibrations