Geometry & MOs

Info

ID:

48712

PubChem CID:

11528254

Reduced:

O16N17C54H83 (1)

Stoich.:

A16B17C54D83 (1)

Weight, g/mol:

1230.55255

ΔHf, kcal/mol:

-724.22

Dipole, Da:

14.36

IP(EA), eV:

 -9.09(-0.6)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4S)-5-[[(2S)-6-amino-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]2CCCN2C(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)N)O

DOS

IR

Vibrations