Geometry & MOs

Info

ID:

223303

PubChem CID:

85334833

Reduced:

O7N9C40H67 (2)

Stoich.:

A7B9C40D67 (2)

Weight, g/mol:

1571.885769

ΔHf, kcal/mol:

-669.67

Dipole, Da:

13.54

IP(EA), eV:

 -8.59(-0.57)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[4-amino-2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[2-[[1-[5-amino-2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations