Geometry & MOs

Info

ID:

56997

PubChem CID:

22395197

Reduced:

SO11N12C42H78 (1)

Stoich.:

AB11C12D42E78 (1)

Weight, g/mol:

1246.537569

ΔHf, kcal/mol:

-547.61

Dipole, Da:

7.64

IP(EA), eV:

 -8.8(0.04)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[2-[[1-[2-[[5-amino-2-[[1-[3-(1H-imidazol-5-yl)-2-[[2-(pyrrolidine-2-carbonylamino)-3-sulfanylpropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NC(C(C)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCSC)C(=O)NC(CC(C)C)C(=O)NC(C(C)O)C(=O)O)NC(=O)C(CCCCN)NC(=O)C1CCCN1

DOS

IR

Vibrations