Geometry & MOs

Info

ID:

223155

PubChem CID:

85334607

Reduced:

SN16O16C53H96 (1)

Stoich.:

AB16C16D53E96 (1)

Weight, g/mol:

1245.698226

ΔHf, kcal/mol:

-845.71

Dipole, Da:

13.98

IP(EA), eV:

 -8.53(-0.1)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-amino-2-[[2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoic acid

Drug info:

PubChemData

Smile

CCC(C)C(C(=O)NC(CCSC)C(=O)O)NC(=O)CNC(=O)C(CO)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C(C(C)C)N

DOS

IR

Vibrations