Geometry & MOs

Info

ID:

168279

PubChem CID:

74944480

Reduced:

S2N10O10C51H68 (1)

Stoich.:

A2B10C10D51E68 (1)

Weight, g/mol:

1118.471781

ΔHf, kcal/mol:

-309.59

Dipole, Da:

30.24

IP(EA), eV:

 -7.76(-2.97)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[10-(3-aminopropyl)-16-benzyl-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-20,20-dimethyl-6,9,12,15,18-pentaoxo-19-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylbutanoic acid

Drug info:

PubChemData

Smile

CC(C)C(C(=O)O)NC(=O)C1CSSC(C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)CCCCN)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)NC(=O)C(C)N)(C)C

DOS

IR

Vibrations