Geometry & MOs

Info

ID:

223086

PubChem CID:

85334493

Reduced:

SN12O14C54H80 (1)

Stoich.:

AB12C14D54E80 (1)

Weight, g/mol:

1153.649545

ΔHf, kcal/mol:

-644.28

Dipole, Da:

13.18

IP(EA), eV:

 -8.7(-0.05)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[6-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-[2-[[1-[[1-[[2-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

CC(C)C(C(=O)O)NC(=O)C(CS)NC(=O)C1CCCN1C(=O)C2CCCN2C(=O)C(CCCCN)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(C(C)O)NC(=O)C(CC(=O)N)NC(=O)C(C(C)O)N

DOS

IR

Vibrations