Geometry & MOs

Info

ID:

2092

PubChem CID:

5771

Reduced:

S2N12O12C43H66 (1)

Stoich.:

A2B12C12D43E66 (1)

Weight, g/mol:

1006.436458

ΔHf, kcal/mol:

-576.81

Dipole, Da:

10.62

IP(EA), eV:

 -8.96(-0.94)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-butan-2-yl-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N

DOS

IR

Vibrations