Geometry & MOs

Info

ID:

6443

PubChem CID:

68625

Reduced:

SN6O6C21H32 (2)

Stoich.:

AB6C6D21E32 (2)

Weight, g/mol:

992.420808

ΔHf, kcal/mol:

-551.07

Dipole, Da:

5.47

IP(EA), eV:

 -8.89(-0.95)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[(7S,10S,16S,19R)-19-amino-7,10-bis(2-amino-2-oxoethyl)-13-[(2S)-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-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CC[C@H](C)C1C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCCC3C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)CC(=O)N)CC(=O)N

DOS

IR

Vibrations