Geometry & MOs

Info

ID:

224190

PubChem CID:

85339852

Reduced:

O16C29H42 (2)

Stoich.:

A16B29C42 (2)

Weight, g/mol:

1293.68297

ΔHf, kcal/mol:

-1396.91

Dipole, Da:

11.9

IP(EA), eV:

 -9.14(-0.67)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[2-[[2-[[2-[[2-[[1-[1-[5-(diaminomethylideneamino)-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid

Drug info:

PubChemData

Smile

CC1C(C(CC(O1)OC2C(OC3(CC2O)OC4C(OC(CC4(O3)C)OC5C(C(OC(C5OC)C)OC6C(OC(C(C6O)OC)OC7C(C8C(CO7)OC9(O8)C1C(C(C(O9)C)(C(=O)C)O)OCO1)OC(=O)C)COC)O)C)C)O)OC(=O)C1=C(C=C(C=C1C)O)O

DOS

IR

Vibrations