Geometry & MOs

Info

ID:

215564

PubChem CID:

85084912

Reduced:

N8O14C53H64 (1)

Stoich.:

A8B14C53D64 (1)

Weight, g/mol:

1036.566543

ΔHf, kcal/mol:

-530.17

Dipole, Da:

6.31

IP(EA), eV:

 -9.61(-0.56)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[4-amino-2-[[2-[[6-amino-2-[2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoylamino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

Drug info:

PubChemData

Smile

CCC(C(=O)N(C)C(CCCN=C(NC(=O)OCC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2)C(=O)NCC(=O)O)NC(=O)C3=CC=CC(=C3)CNC(=O)C(CC(=O)OCC4=CC=CC=C4)NC(=O)OC(C)(C)C

DOS

IR

Vibrations