Geometry & MOs

Info

ID:

193422

PubChem CID:

78392521

Reduced:

SO13N14C65H96 (1)

Stoich.:

AB13C14D65E96 (1)

Weight, g/mol:

1082.492041

ΔHf, kcal/mol:

-592.78

Dipole, Da:

6.28

IP(EA), eV:

 -8.81(-0.59)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[(2-acetamido-3-hydroxypropanoyl)amino]-4-[[3-hydroxy-1-[[3-hydroxy-1-[2-[[1-[[1-[[1-[[1-[[1-(4-hydroxyphenyl)-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-oxobutanoic acid

Drug info:

PubChemData

Smile

CCC(C)C(C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NCC(=O)N)SC1=CC=CC=C1)NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)C(C(C)CC)NC(=O)OCC2=CC3=C(C=C2)C4=CC=CC=C4C3

DOS

IR

Vibrations