Geometry & MOs

Info

ID:

224197

PubChem CID:

85339940

Reduced:

N5O5C23H33 (3)

Stoich.:

A5B5C23D33 (3)

Weight, g/mol:

1408.593764

ΔHf, kcal/mol:

-679.79

Dipole, Da:

4.49

IP(EA), eV:

 -8.1(-0.24)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[4-amino-2-[[2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)N3CCCC3C(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)NC(CC(=O)N)C(=O)N6CCCC6C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)N7CCCC7C(=O)O)NC(=O)CN

DOS

IR

Vibrations