Geometry & MOs

Info

ID:

11407

PubChem CID:

115091

Reduced:

S4O17N21C59H93 (1)

Stoich.:

A4B17C21D59E93 (1)

Weight, g/mol:

1495.594115

ΔHf, kcal/mol:

-632.53

Dipole, Da:

9.03

IP(EA), eV:

 -9.07(-0.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[[(2S)-6-amino-2-[[2-[[(2R)-2-[[(2R)-2-[[(2S)-1-[2-[[(2R)-2-[[(5S)-5-[(2-aminoacetyl)amino]-8-(diaminomethylideneamino)-4-oxo-2-(sulfanylmethyl)octanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]hexanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]butanediamide

Drug info:

PubChemData

Smile

C[C@H](C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N)NC(=O)[C@@H]2CCCN2C(=O)C(CC3=CN=CN3)NC(=O)[C@H](CS)NC(=O)C(CC(=O)[C@H](CCCN=C(N)N)NC(=O)CN)CS

DOS

IR

Vibrations