Geometry & MOs

Info

ID:

223031

PubChem CID:

85334065

Reduced:

O11N13C44H79 (1)

Stoich.:

A11B13C44D79 (1)

Weight, g/mol:

970.533512

ΔHf, kcal/mol:

-572.43

Dipole, Da:

8.95

IP(EA), eV:

 -9.38(0.24)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[2-[[2-[[2-[[2-[[2-[[1-(2-aminopropanoyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

CCCC(C(=O)N(C)C(C)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NCC)NC(=O)C(C(C)O)NC(=O)C(C(C)CC)NC(=O)C(C(C)C)NC(=O)CNC(=O)CN(C)C(=O)C

DOS

IR

Vibrations