Geometry & MOs

Info

ID:

15745

PubChem CID:

449262

Reduced:

PN9O14C36H50 (1)

Stoich.:

AB9C14D36E50 (1)

Weight, g/mol:

863.321484

ΔHf, kcal/mol:

-687.86

Dipole, Da:

9.71

IP(EA), eV:

 -8.91(-0.57)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4S)-4-[(2-aminobenzoyl)amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-1,5-diamino-1,5-dioxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phosphonooxyphenyl)propan-2-yl]amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N)NC(=O)[C@H](CC1=CC=C(C=C1)OP(=O)(O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)C2=CC=CC=C2N

DOS

IR

Vibrations