Geometry & MOs

Info

ID:

223028

PubChem CID:

85334045

Reduced:

N7O11C50H81 (1)

Stoich.:

A7B11C50D81 (1)

Weight, g/mol:

837.524527

ΔHf, kcal/mol:

-541.35

Dipole, Da:

6.13

IP(EA), eV:

 -9.01(-0.22)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[5-amino-2-[[2-[[2-[[6-amino-2-(hexadecylsulfonylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-hydroxypropanoic acid

Drug info:

PubChemData

Smile

CCC(C)C1C(CC(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)N(C(C(=O)OC(C(C(=O)N1)NC(=O)C(CC(C)C)N(C)C(=O)C(C)C)C)CC3=CC=C(C=C3)OC)C)CC(C)C)C(C)C)O

DOS

IR

Vibrations