Geometry & MOs

Info

ID:

215717

PubChem CID:

85085138

Reduced:

SN4O13C70H112 (1)

Stoich.:

AB4C13D70E112 (1)

Weight, g/mol:

1255.642351

ΔHf, kcal/mol:

-721.9

Dipole, Da:

8.74

IP(EA), eV:

 -8.87(-0.42)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[1-[2-[[2-[[2-[[2-[[2-(6-aminohexanoylamino)-5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCCCC(=O)OCC(CSCC(C(=O)NCC(=O)NCC(=O)NC(CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13)OC(=O)CCCCCCCCCCCCCCC

DOS

IR

Vibrations