Geometry & MOs

Info

ID:

223116

PubChem CID:

85334528

Reduced:

ClS2O10N11C58H70 (1)

Stoich.:

AB2C10D11E58F70 (1)

Weight, g/mol:

1180.616847

ΔHf, kcal/mol:

-329.51

Dipole, Da:

10.32

IP(EA), eV:

 -8.86(-1.29)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[1-[[3-carboxy-1-[[1-[(1-carboxy-2-methylpropyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

CC(C(C(=O)NC(CS)C(=O)N(C)C(CC1=CC2=CC=CC=C2C=C1)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CN=CC=C5)NC(=O)C(CS)NC(=O)C(CC6=CC=C(C=C6)Cl)N)O

DOS

IR

Vibrations