Geometry & MOs

Info

ID:

215642

PubChem CID:

85085022

Reduced:

O13N16C50H88 (1)

Stoich.:

A13B16C50D88 (1)

Weight, g/mol:

1121.577048

ΔHf, kcal/mol:

-658.57

Dipole, Da:

2.97

IP(EA), eV:

 -9.1(0.0)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[1-[2-[[2-[[2-[[1-[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylprop-2-enoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

Drug info:

PubChemData

Smile

CCC(C)C(C(=O)NC(C(C)C)C(=O)O)NC(=O)C(CCCN)NC(=O)CNC(=O)C(C(C)O)NC(=O)C(C(C)O)NC(=O)C(CC1=CN=CN1)NC(=O)C(CC2CCCCC2)NC(=O)C(C)NC(=O)C(CCCN=C(N)N)N

DOS

IR

Vibrations