Geometry & MOs

Info

ID:

215673

PubChem CID:

85085063

Reduced:

O13N18C52H84 (1)

Stoich.:

A13B18C52D84 (1)

Weight, g/mol:

1168.6063

ΔHf, kcal/mol:

-528.54

Dipole, Da:

12.87

IP(EA), eV:

 -9.13(-0.44)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[1-[2-[[2-[[2-[[1-[1-[2-(2,6-diaminohexanoylamino)-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1-hexyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoic acid

Drug info:

PubChemData

Smile

CCC(C)C(C(=O)N(CC(=O)O)C1CC1)NC(=O)C(CCCN=C(N)N)NC(=O)CNC(=O)C(C(C)O)NC(=O)C(C(C)O)NC(=O)C(CC2=CN=CN2)NC(=O)C(CCC3=CC=CC=C3)NC(=O)C(C)NC(=O)C(CCCN=C(N)N)N

DOS

IR

Vibrations