Geometry & MOs

Info

ID:

15624

PubChem CID:

446183

Reduced:

N12O13C49H76 (1)

Stoich.:

A12B13C49D76 (1)

Weight, g/mol:

1040.565481

ΔHf, kcal/mol:

-619.37

Dipole, Da:

4.86

IP(EA), eV:

 -9.27(-0.25)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-[(2S)-2-[[(2S)-1-[[(2S)-1-[[2-[[(1S)-1-carboxy-2-methylpropyl]amino]-2-oxoethyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

CC(C)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CN=CN2)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CC3=CC=C(C=C3)O)N

DOS

IR

Vibrations