Geometry & MOs

Info

ID:

223205

PubChem CID:

85334681

Reduced:

BrN3S4O21C54H74 (1)

Stoich.:

AB3C4D21E54F74 (1)

Weight, g/mol:

1310.709519

ΔHf, kcal/mol:

-544.84

Dipole, Da:

13.35

IP(EA), eV:

 -8.76(-2.13)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid

Drug info:

PubChemData

Smile

CC1C(C(C(C(O1)OC2C#CC=CC#CC3(CC(C(=C2C3=CCSSSC)NC(=O)OC)O)O)OC4CC(C(CO4)NC)OC)O)NOC5CC(C(C(O5)C)SC(=O)C6=C(C(=C(C(=C6OC)OC)OC7C(C(C(C(O7)C)O)OC)O)Br)C)O

DOS

IR

Vibrations