Geometry & MOs

Info

ID:

438621

PubChem CID:

135228365

Reduced:

S2O16N17C65H93 (1)

Stoich.:

A2B16C17D65E93 (1)

Weight, g/mol:

2122.108319

ΔHf, kcal/mol:

-538.09

Dipole, Da:

29.04

IP(EA), eV:

 -7.37(-3.01)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[(18S,36S)-24-benzyl-15,42-bis(4-carbamimidamidobutyl)-9-carbamoyl-48-[[(2S)-1-[(2S)-1-[2-(ethylamino)-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-12-(1-hydroxyethyl)-33-methyl-27,30-bis(2-methylpropyl)-4,11,14,17,23,26,29,32,35,38,41,44,47,53,56-pentadecaoxo-45-propan-2-yl-7,50,59-trithia-1,3,10,13,16,22,25,28,31,34,37,40,43,46,54-pentadecazatetracyclo[34.19.5.13,54.018,22]henhexacontan-39-yl]propanoic acid

Drug info:

PubChemData

Smile

C[C@H]([C@H]1C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)[C@@H](CC5=CC=CC=C5)NC(=O)CN6CCN(CCN(CCN(CC6)CC(=O)N)CC(=O)N)CC(=O)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)O

DOS

IR

Vibrations