Geometry & MOs

Info

ID:

223166

PubChem CID:

85334627

Reduced:

N6O8C31H47 (2)

Stoich.:

A6B8C31D47 (2)

Weight, g/mol:

1263.548176

ΔHf, kcal/mol:

-779.05

Dipole, Da:

13.5

IP(EA), eV:

 -9.01(-0.04)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[2-[[2-[[2-[[4-amino-2-[[2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)N2CCCC2C(=O)NC(CC(C)C)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)NC(CC(C)C)C(=O)O)N

DOS

IR

Vibrations