Geometry & MOs

Info

ID:

15723

PubChem CID:

447935

Reduced:

N7O13C31H45 (1)

Stoich.:

A7B13C31D45 (1)

Weight, g/mol:

723.307535

ΔHf, kcal/mol:

-605.48

Dipole, Da:

11.69

IP(EA), eV:

 -8.91(-0.53)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC(C)C)C(=O)N)NC(=O)[C@H](CC(=O)O)N

DOS

IR

Vibrations