Geometry & MOs

Info

ID:

215650

PubChem CID:

85085031

Reduced:

N9O14C59H67 (1)

Stoich.:

A9B14C59D67 (1)

Weight, g/mol:

1126.591896

ΔHf, kcal/mol:

-406.14

Dipole, Da:

4.84

IP(EA), eV:

 -8.31(-1.9)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[4-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid

Drug info:

PubChemData

Smile

CCC1C(=O)N2CCCC2C(=O)N(C(C(=O)N3CCC(=O)CC3C(=O)NC(C(=O)OC(C(C(=O)N1)NC(=O)C45C6C(C(N4CC(=O)OCC)C=CC5=O)C(=O)N(C6=O)C7=CC=CC=C7)C)C8=CC=CC=C8)CC9=CC=C(C=C9)N(C)C)C

DOS

IR

Vibrations