Geometry & MOs

Info

ID:

215744

PubChem CID:

85085179

Reduced:

SO16N21C56H91 (1)

Stoich.:

AB16C21D56E91 (1)

Weight, g/mol:

1345.738954

ΔHf, kcal/mol:

-634.66

Dipole, Da:

9.93

IP(EA), eV:

 -8.98(-1.52)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[[2-[[2-[[5-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-2-(decanoylamino)pentanoyl]amino]-3-methylbutanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-8-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-4-oxooctanoic acid

Drug info:

PubChemData

Smile

CC(C(=O)NC(CSC1CC(=O)N(C1=O)CCCCCCN2C(=O)C=CC2=O)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)CNC(=O)C3CC(CN3C(=O)C4CCCN4C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)N)O

DOS

IR

Vibrations