Geometry & MOs

Info

ID:

223162

PubChem CID:

85334616

Reduced:

S3O11N17C54H95 (1)

Stoich.:

A3B11C17D54E95 (1)

Weight, g/mol:

1254.650942

ΔHf, kcal/mol:

-519.81

Dipole, Da:

15.4

IP(EA), eV:

 -8.59(-0.1)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[5-amino-2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]pentanedioic acid

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(C(C)C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NCCCCC(=O)NCCCCNC(CS)C(=O)N)NC(=O)C(CCSC)NC(=O)C(CS)NC(=O)CCCCN=C(N)N

DOS

IR

Vibrations