Geometry & MOs

Info

ID:

223251

PubChem CID:

85334749

Reduced:

SO13N20C63H98 (1)

Stoich.:

AB13C20D63E98 (1)

Weight, g/mol:

1374.59633

ΔHf, kcal/mol:

-554.18

Dipole, Da:

14.9

IP(EA), eV:

 -8.38(-0.67)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[2-[[6-amino-2-[[3-(1H-indol-3-yl)-2-[[3-phenyl-2-[[2-[[3-phenyl-2-[[2-[(7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl)methylsulfanyl]acetyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NC(CO)C(=O)NC(CC1=CN=CN1)C(=O)NC(CCCCN)C(=O)NCC(=O)N2CCCC2C(=O)NC(CCSC)C(=O)NC(CC3=CC4=CC=CC=C4C=C3)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C5CCCN5C(=O)C(CCCN=C(N)N)N

DOS

IR

Vibrations