Geometry & MOs

Info

ID:

223293

PubChem CID:

85334812

Reduced:

N6O7C22H38 (3)

Stoich.:

A6B7C22D38 (3)

Weight, g/mol:

1495.745313

ΔHf, kcal/mol:

-1054.85

Dipole, Da:

7.98

IP(EA), eV:

 -9.55(-0.37)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[5-amino-2-[[2-[[2-[[6-amino-2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-5-[[1-[[6-amino-1-[[4-amino-1-[[4-amino-1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations