Geometry & MOs

Info

ID:

215544

PubChem CID:

85084888

Reduced:

O10N14C49H74 (1)

Stoich.:

A10B14C49D74 (1)

Weight, g/mol:

1018.582468

ΔHf, kcal/mol:

-423.71

Dipole, Da:

3.61

IP(EA), eV:

 -8.37(0.07)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[1-[2-[[2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide

Drug info:

PubChemData

Smile

CC(C)C(C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(C)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(C)NC(=O)C(CCCCN)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(C)N

DOS

IR

Vibrations