Geometry & MOs

Info

ID:

328369

PubChem CID:

126701207

Reduced:

S4N17O22C71H85 (1)

Stoich.:

A4B17C22D71E85 (1)

Weight, g/mol:

493.301267

ΔHf, kcal/mol:

-778.52

Dipole, Da:

15.07

IP(EA), eV:

 -7.98(-1.71)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-(ethylamino)ethyl]carbamate

Drug info:

PubChemData

Smile

CC[C@@H]1[C@H](C2=CC3=C(C(=C(N3)C=C4[C@H]([C@@H](C(=N4)C5=C6C(=C(C(=CC1=N2)N6)C)C(=O)C5C(=O)OC)CCC(=O)NC(CC(=O)NCCS(=O)(=O)O)C(=O)NCCSSC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)NCCS(=O)(=O)O)NC(=O)CC[C@@H](C(=O)O)NC(=O)C7=CC=C(C=C7)NCC8=CN=C9C(=N8)C(=O)NC(=N9)N)C)C)C(=O)C)C

DOS

IR

Vibrations