Geometry & MOs

Info

ID:

215685

PubChem CID:

85085083

Reduced:

O10N12C63H98 (1)

Stoich.:

A10B12C63D98 (1)

Weight, g/mol:

1183.605966

ΔHf, kcal/mol:

-492.71

Dipole, Da:

10.17

IP(EA), eV:

 -8.26(-0.32)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-amino-N-[2-[[1-[[1-[[6-amino-5-[[2-[2-[[2-[[2-(2-formamidohexanoylamino)-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]hexanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxohexyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-oxoethyl]butanediamide

Drug info:

PubChemData

Smile

CC(CC(=O)NC(CCCCN)CC(=O)NC(CC1=CC=CC=C1)CC(=O)NC(C)CC(=O)NC(CCCCN)CC(=O)NC(CC2=CC=CC=C2)CC(=O)NC(C)CC(=O)NC(CCCCN)CC(=O)NC(CC3=CC=CC=C3)CC(=O)O)N

DOS

IR

Vibrations