Geometry & MOs

Info

ID:

170439

PubChem CID:

75233067

Reduced:

S2N5O8H21C23 (1)

Stoich.:

A2B5C8D21E23 (1)

Weight, g/mol:

1159.512065

ΔHf, kcal/mol:

-223.29

Dipole, Da:

6.78

IP(EA), eV:

 -9.68(-1.68)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-[[1-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

CC1=C(N2C(C(C2=O)NC(=O)C3=NC(=CC=C3)C(=O)NC4C5N(C4=O)C(=C(CS5)C)C(=O)O)SC1)C(=O)O

DOS

IR

Vibrations