Geometry & MOs

Info

ID:

223262

PubChem CID:

85334762

Reduced:

O18N21C59H101 (1)

Stoich.:

A18B21C59D101 (1)

Weight, g/mol:

1392.743318

ΔHf, kcal/mol:

-834.51

Dipole, Da:

16.89

IP(EA), eV:

 -9.18(-0.77)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[1-[2-[[1-[2-[[6-amino-2-[[2-[[2-[[2-[2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-cyclohexylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-chlorophenyl)propanoic acid

Drug info:

PubChemData

Smile

CC(C(C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)NC(CCC(=O)N)C(=O)NC(CC1=CN=CN1)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C2CCCN2C(=O)C3CCCN3)O

DOS

IR

Vibrations