Geometry & MOs

Info

ID:

83647

PubChem CID:

49859600

Reduced:

SP3N7O17C41H66 (1)

Stoich.:

AB3C7D17E41F66 (1)

Weight, g/mol:

461.136905

ΔHf, kcal/mol:

-913.36

Dipole, Da:

5.26

IP(EA), eV:

 -9.11(-0.56)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-amino-5-[[1-(carboxymethylamino)-3-[cyano(1H-indol-3-yl)methyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

CC/C=C\C/C=C\C/C=C\CCCC/C=C\CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O

DOS

IR

Vibrations