Geometry & MOs

Info

ID:

12100

PubChem CID:

130193

Reduced:

SN10O11C53H68 (1)

Stoich.:

AB10C11D53E68 (1)

Weight, g/mol:

1052.478974

ΔHf, kcal/mol:

-393.09

Dipole, Da:

9.05

IP(EA), eV:

 -8.45(-0.56)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid

Drug info:

PubChemData

Smile

C[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CCCCN)NC(=O)CNS(=O)(=O)C5=CC=CC6=C5C=CC=C6N(C)C

DOS

IR

Vibrations