Geometry & MOs

Info

ID:

15669

PubChem CID:

447101

Reduced:

N12O17C48H68 (1)

Stoich.:

A12B17C48D68 (1)

Weight, g/mol:

1084.482539

ΔHf, kcal/mol:

-620.18

Dipole, Da:

11.2

IP(EA), eV:

 -8.78(-1.8)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid

Drug info:

PubChemData

Smile

C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)CNC(=O)[C@H](CC(=O)N)N)O

DOS

IR

Vibrations