Geometry & MOs

Info

ID:

433246

PubChem CID:

135173383

Reduced:

O19N20C79H144 (1)

Stoich.:

A19B20C79D144 (1)

Weight, g/mol:

627.338047

ΔHf, kcal/mol:

-986.28

Dipole, Da:

12.79

IP(EA), eV:

 -8.84(0.03)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl N-[4-[(6R,9S,12S)-6-amino-12-benzyl-2,5,8,11,14-pentaoxo-9-prop-2-ynyl-1,4,7,10,13-pentazacycloheptadec-3-yl]butyl]carbamate

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)NCCCOCCOCCOCCCNC[C@](CCCCN)(C=O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC

DOS

IR

Vibrations