Geometry & MOs

Info

ID:

313418

PubChem CID:

126614625

Reduced:

S2N15O20C100H137 (1)

Stoich.:

A2B15C20D100E137 (1)

Weight, g/mol:

1083.553536

ΔHf, kcal/mol:

-846.02

Dipole, Da:

11.17

IP(EA), eV:

 -8.64(-0.24)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]pentanoyl]amino]acetyl]amino]-5-amino-N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-2-oxoethyl]pentanamide

Drug info:

PubChemData

Smile

CC1=C(C(=C(C2=C1OC(CC2)(C)C)C)S(=O)(=O)NC(=N)NCCCC[C@@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)NS(=O)(=O)C3=C(C4=C(C(=C3C)C)OC(CC4)(C)C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCCOCCOCCNC(=O)OCC5C6=CC=CC=C6C7=CC=CC=C57)NC(=O)[C@H](CC8=CC=C(C=C8)OC(C)(C)C)NC(=O)[C@H](C9=CN(C1=CC=CC=C19)C(=O)OC(C)(C)C)NC(=O)C)C

DOS

IR

Vibrations