Geometry & MOs

Info

ID:

326890

PubChem CID:

126688572

Reduced:

O4N5C23H23 (1)

Stoich.:

A4B5C23D23 (1)

Weight, g/mol:

1360.618698

ΔHf, kcal/mol:

-58.93

Dipole, Da:

6.81

IP(EA), eV:

 -8.76(-1.26)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[[(1S)-1-carboxy-5-[[4-[[(4S)-4-carboxy-4-[[3-phenyl-2-[[3-phenyl-2-[[3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]butyl]amino]-4-oxobutanoyl]amino]pentyl]carbamoylamino]pentanedioic acid

Drug info:

PubChemData

Smile

C1COCC(=O)N1C2=CC3=C(C=C2)N(C(=N3)NC(=O)C4=CC=CC(=C4)C#N)CCCCO

DOS

IR

Vibrations