Geometry & MOs

Info

ID:

223178

PubChem CID:

85334641

Reduced:

SO14N15C59H99 (1)

Stoich.:

AB14C15D59E99 (1)

Weight, g/mol:

1276.182473

ΔHf, kcal/mol:

-703.07

Dipole, Da:

7.65

IP(EA), eV:

 -9.24(-0.19)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[[2-[[2-[[2-[[2-[[2-amino-3-(4-sulfooxyphenyl)propanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-4-[[1-(carboxymethylamino)-1-oxo-3-(4-sulfooxyphenyl)propan-2-yl]amino]-4-oxobutanoic acid

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NC(CC1=CN=CN1)C(=O)NC(CC(C)C)C(=O)N2CCCC2C(=O)NC(C(C)O)C(=O)NC(C(C)O)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CC3=CN=CN3)NC(=O)C(CCSC)N

DOS

IR

Vibrations