Geometry & MOs

Info

ID:

223076

PubChem CID:

85334480

Reduced:

O3N9C73H97 (1)

Stoich.:

A3B9C73D97 (1)

Weight, g/mol:

1150.460089

ΔHf, kcal/mol:

-30.97

Dipole, Da:

5.27

IP(EA), eV:

 -8.19(0.22)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid

Drug info:

PubChemData

Smile

CC1C(C2=CC=CC=C2N1)CC(=O)C(CCCCN(C)C)NC3=CC=C(C=C3)C(C4=CC=C(C=C4)NC(CCCCN(C)C)C(=O)CC5C(NC6=CC=CC=C56)C)C7=CC=C(C=C7)NC(CCCCN(C)C)C(=O)CC8C(NC9=CC=CC=C89)C

DOS

IR

Vibrations