Geometry & MOs

Info

ID:

223295

PubChem CID:

85334814

Reduced:

S2N18O20C63H104 (1)

Stoich.:

A2B18C20D63E104 (1)

Weight, g/mol:

1508.828589

ΔHf, kcal/mol:

-970.33

Dipole, Da:

10.03

IP(EA), eV:

 -8.69(-0.07)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[1-[2-[[1-[2-[[6-amino-2-[[2-[[2-[[2-[[5-(diaminomethylideneamino)-2-[[1-[5-(diaminomethylideneamino)-2-[(5-oxopyrrolidine-2-carbonyl)amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid

Drug info:

PubChemData

Smile

CCC(C)C(C(=O)NC(C(C)O)C(=O)NC(CCC(=O)N)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CCC(=O)N)C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C(CS)NC(=O)C(CCSC)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)C)NC(=O)C(C(C)C)N

DOS

IR

Vibrations