Geometry & MOs

Info

ID:

193421

PubChem CID:

78392520

Reduced:

SN8O13C49H70 (1)

Stoich.:

AB8C13D49E70 (1)

Weight, g/mol:

1312.7002

ΔHf, kcal/mol:

-584.59

Dipole, Da:

11.61

IP(EA), eV:

 -9.34(-0.67)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[[2-[[2-[[2-[[2-[[6-amino-2-[[5-(diaminomethylideneamino)-2-[[2-(9H-fluoren-2-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]pentanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-2-phenylsulfanylacetyl]amino]-4-methylpentanoyl]amino]-4-[(2-amino-2-oxoethyl)amino]-4-oxobutanoic acid

Drug info:

PubChemData

Smile

CC(C)CC(C(CC(=O)NC1=NC(=O)N(C=C1)C2CSC(O2)CO)O)NC(=O)C(C)NC(=O)CC(C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)OCC4=CC=CC=C4)O

DOS

IR

Vibrations