Geometry & MOs

Info

ID:

223125

PubChem CID:

85334542

Reduced:

N8O9C25H38 (2)

Stoich.:

A8B9C25D38 (2)

Weight, g/mol:

1189.660778

ΔHf, kcal/mol:

-834.71

Dipole, Da:

6.02

IP(EA), eV:

 -8.47(-0.04)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[2-[[6-amino-2-[[4-carboxy-2-[[2-[[1-[2-(2,6-diaminohexanoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid

Drug info:

PubChemData

Smile

CCC(C)C(C(=O)O)NC(=O)C(CC(=O)N)NC(=O)C(CC(=O)O)NC(=O)C(C(C)O)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)N)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCC(=O)O)N

DOS

IR

Vibrations