Geometry & MOs

Info

ID:

221553

PubChem CID:

85279624

Reduced:

SO19C89H98 (1)

Stoich.:

AB19C89D98 (1)

Weight, g/mol:

1523.805604

ΔHf, kcal/mol:

-623.55

Dipole, Da:

3.14

IP(EA), eV:

 -8.57(-0.79)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[6-amino-2-[[5-amino-2-[[2-[[2-[[2-[[6-amino-2-[[2-[[2-[[2-[[6-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]butanedioic acid

Drug info:

PubChemData

Smile

CC(=O)OCC1C(C(C(C(O1)OCC2C(C(C(C(O2)SC(C3CCCCC3)C4CCCCC4)OC(=O)C5=CC=CC=C5)OC6C(C(C(C(O6)COCC7=CC=CC=C7)OCC8=CC=CC=C8)OCC9=CC=CC=C9)OC(=O)C1=CC=CC=C1)O)OC(=O)C1=CC=CC=C1)OCC1=CC=CC=C1)OCC1=CC=CC=C1

DOS

IR

Vibrations