Geometry & MOs

Info

ID:

215516

PubChem CID:

85084852

Reduced:

PN11O12H46C47 (1)

Stoich.:

AB11C12D46E47 (1)

Weight, g/mol:

988.559333

ΔHf, kcal/mol:

-360.04

Dipole, Da:

4.02

IP(EA), eV:

 -9.41(-0.9)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-amino-2-[[2-[[2-[[5-amino-2-[[2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]acetyl]amino]-3-cyclohexylpropanoyl]amino]-5-oxopentanoyl]amino]-3-carboxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid

Drug info:

PubChemData

Smile

CC1(OC2C(OC(C2O1)N3C=NC4=C(N=CN=C43)NC(=O)C5=CC=CC=C5)COP(=O)(NC(=O)C6=CC=CC=C6)OCC7C8C(C(O7)N9C=NC1=C(N=CN=C19)NC(=O)C1=CC=CC=C1)OC(O8)(C)C)C

DOS

IR

Vibrations