Geometry & MOs

Info

ID:

223111

PubChem CID:

85334523

Reduced:

N13O17C53H83 (1)

Stoich.:

A13B17C53D83 (1)

Weight, g/mol:

1174.616865

ΔHf, kcal/mol:

-816.11

Dipole, Da:

9.1

IP(EA), eV:

 -8.41(-0.1)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[2-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

Drug info:

PubChemData

Smile

CCC(C)C(C(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)NC(C(C)C)C(=O)NC(C(C)O)C(=O)O)NC(=O)C(C(C)O)NC(=O)C(CC(=O)O)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C3CCCN3C(=O)C(CCCCN)N

DOS

IR

Vibrations