Geometry & MOs

Info

ID:

215654

PubChem CID:

85085036

Reduced:

SN11O15C53H67 (1)

Stoich.:

AB11C15D53E67 (1)

Weight, g/mol:

1132.595067

ΔHf, kcal/mol:

-603.12

Dipole, Da:

6.7

IP(EA), eV:

 -8.78(-0.5)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[(6-acetamido-2-aminohexanoyl)amino]-4-[[1-[[1-[[1-[[2-[[1-[1-[[1-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-oxopyrrolidin-3-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)C(=CN2)CC(C(=O)NC(CCCCN)C(=O)NC(CO)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CCC(=O)O)C(=O)NC(CC5=CC=C(C=C5)O)C(=O)NC(CS)C(=O)O)NC(=O)C(CCC(=O)O)N

DOS

IR

Vibrations