Geometry & MOs

Info

ID:

223201

PubChem CID:

85334676

Reduced:

SN15O20C54H95 (1)

Stoich.:

AB15C20D54E95 (1)

Weight, g/mol:

1305.729251

ΔHf, kcal/mol:

-1020.17

Dipole, Da:

13.13

IP(EA), eV:

 -9.33(-0.19)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[2-[[2-[[2-[[2-[[6-amino-2-[[2-[[2-[[6-amino-2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NC(CO)C(=O)NCC(=O)NC(CCC(=O)N)C(=O)O)NC(=O)C(CCC(=O)N)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CS)NC(=O)C(C(C)O)N

DOS

IR

Vibrations