Geometry & MOs

Info

ID:

223290

PubChem CID:

85334804

Reduced:

SN6O11C33H45 (2)

Stoich.:

AB6C11D33E45 (2)

Weight, g/mol:

1471.751837

ΔHf, kcal/mol:

-754.72

Dipole, Da:

21.64

IP(EA), eV:

 -8.61(-1.1)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[1-[4-amino-2-[[4-amino-2-[[2-[2-[2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]propanoylamino]propanoylamino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-5-[[1-[[1-[[1-[[1-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

CC1CN2C(C1O)C(=O)NCC(CC(C(=O)NC(C(=O)N3CC(CC3C(=O)NC(C(=O)NC(C2=O)C(CCNC(CO)CO)O)C(CC4=CC(=C(C=C4)O)OS(=O)(=O)O)O)O)C(C)O)NC(=O)C5=CC=C(C=C5)C6=CN7C(=N6)SC(=N7)C8=CC=C(C=C8)N9CCC(CC9)OCCCCCOC)O

DOS

IR

Vibrations