Geometry & MOs

Info

ID:

215590

PubChem CID:

85084952

Reduced:

O13N15C47H85 (1)

Stoich.:

A13B15C47D85 (1)

Weight, g/mol:

1067.649151

ΔHf, kcal/mol:

-657.16

Dipole, Da:

7.86

IP(EA), eV:

 -9.19(-0.17)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[2-[[2-[2-[[2-[[2-[[2-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]amino]-3-(4-ethenylphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoylamino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)O)NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C1CCCN1C(=O)CN

DOS

IR

Vibrations