Geometry & MOs

Info

ID:

219336

PubChem CID:

85098805

Reduced:

S3N9O11C30H53 (1)

Stoich.:

A3B9C11D30E53 (1)

Weight, g/mol:

814.329474

ΔHf, kcal/mol:

-546.52

Dipole, Da:

10.83

IP(EA), eV:

 -9.22(-0.23)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[3-(1-benzothiophen-3-yl)-2-[[2-[[2-(2,6-diaminohexanoylamino)-3-thiophen-2-ylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]piperidine-4-carboxylic acid

Drug info:

PubChemData

Smile

CCC(C)C(C(=O)NCC(=O)NC(CS)C(=O)NC(CC(=O)N)C(=O)NC(C(C)O)C(=O)NC(CS)C(=O)NC(C(C)C)C(=O)NC(CS)C(=O)O)N

DOS

IR

Vibrations