Geometry & MOs

Info

ID:

223148

PubChem CID:

85334593

Reduced:

SO15N16C54H86 (1)

Stoich.:

AB15C16D54E86 (1)

Weight, g/mol:

1231.609337

ΔHf, kcal/mol:

-680.09

Dipole, Da:

9.1

IP(EA), eV:

 -9.37(-0.24)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[2-[[2-[[1-[1-[2-[2-[[2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carboxylic acid

Drug info:

PubChemData

Smile

CCC(C)C(C(=O)NC(CC1=CN=CN1)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(=O)O)C(=O)NC(CS)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)O)N

DOS

IR

Vibrations