Geometry & MOs

Info

ID:

192081

PubChem CID:

78224876

Reduced:

N12O13C44H77 (1)

Stoich.:

A12B13C44D77 (1)

Weight, g/mol:

1505.703825

ΔHf, kcal/mol:

-616.47

Dipole, Da:

8.22

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.754647

Charge, e:

 2

Chem-info

IUPAC name:

[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-6-azaniumyl-1-oxohexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]azanium

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(N)N)[NH3+]

DOS

IR

Vibrations