Geometry & MOs

Info

ID:

439383

PubChem CID:

135229156

Reduced:

SN5O10C42H63 (1)

Stoich.:

AB5C10D42E63 (1)

Weight, g/mol:

1078.432903

ΔHf, kcal/mol:

-472.6

Dipole, Da:

6.29

IP(EA), eV:

 -8.99(-0.96)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-3-[[(4R)-4-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoyl]amino]-4-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(1S)-1-carboxy-2-(1-ethyltriazol-4-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid

Drug info:

PubChemData

Smile

CCCC(=O)OCN(C(C[C@H](C1=NC(=CS1)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C[C@H](C)C(=O)O)OC(=O)C)C(C)C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]3CCCCN3C

DOS

IR

Vibrations