Geometry & MOs

Info

ID:

167368

PubChem CID:

74816812

Reduced:

O12N16C61H88 (1)

Stoich.:

A12B16C61D88 (1)

Weight, g/mol:

1113.53424

ΔHf, kcal/mol:

-499.34

Dipole, Da:

15.78

IP(EA), eV:

 -9.05(-0.74)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-4-[[1-[[1-[[1-[2-[[1-[(1-carboxy-2-hydroxypropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

Drug info:

PubChemData

Smile

CCN(CC)C(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CN=CN5)NC(=O)C6CCC(=O)N6

DOS

IR

Vibrations