Geometry & MOs

Info

ID:

215605

PubChem CID:

85084977

Reduced:

SO12N14C49H76 (1)

Stoich.:

AB12C14D49E76 (1)

Weight, g/mol:

1085.518196

ΔHf, kcal/mol:

-546.57

Dipole, Da:

10.44

IP(EA), eV:

 -8.98(-0.37)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[2-[[6-amino-2-[[2-[[2-[[5-amino-2-[(2-amino-3-carboxypropanoyl)amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid

Drug info:

PubChemData

Smile

CCC(C)C(C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)N)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)NC(=O)C(C)NC(=O)C2CCCN2C(=O)C(CC(=O)N)NC(=O)C(CC3=CN=CN3)N

DOS

IR

Vibrations