Geometry & MOs

Info

ID:

223140

PubChem CID:

85334581

Reduced:

SN12O16C56H94 (1)

Stoich.:

AB12C16D56E94 (1)

Weight, g/mol:

1222.642017

ΔHf, kcal/mol:

-803.84

Dipole, Da:

2.87

IP(EA), eV:

 -9.42(-0.16)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-amino-2-[[1-[1-[2-[[2-[[2-[[3-hydroxy-2-[[1-[1-[4-methyl-2-(pyrrolidine-2-carbonylamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

CCC(C)C(C(=O)NC(CC(C)C)C(=O)NC(C(C)O)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(C(C)O)C(=O)NC(CC(=O)O)C(=O)NC(CS)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)O)N

DOS

IR

Vibrations