Geometry & MOs

Info

ID:

223047

PubChem CID:

85334243

Reduced:

N13O14C47H69 (1)

Stoich.:

A13B14C47D69 (1)

Weight, g/mol:

1044.575

ΔHf, kcal/mol:

-636.44

Dipole, Da:

7.86

IP(EA), eV:

 -9.27(-0.2)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]propanoic acid

Drug info:

PubChemData

Smile

CCC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)NC(CC(=O)N)C(=O)N2CCCC2C(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(CC3=CC=CC=C3)C(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CC(=O)N)N

DOS

IR

Vibrations