Geometry & MOs

Info

ID:	432258
PubChem CID:	135172390
Reduced:	SO8N11C60H79 (1)
Stoich.:	AB8C11D60E79 (1)
Weight, g/mol:	1169.609594
ΔH_f, kcal/mol:	-206.63
Dipole, Da:	4.93
IP(EA), eV:	-8.33(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S,4R)-1-[(2S)-2-[[2-[2-[(1S,4S)-5-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)COCCN4CCN(CC4)CCN5CCN(CC5)CCOC6=C7COC/C=C/COCC8=CC(=CC=C8)C9=NC(=NC=C9)NC(=C7)C=C6)O

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)COCCN4CCN(CC4)CCN5CCN(CC5)CCOC6=C7COC/C=C/COCC8=CC(=CC=C8)C9=NC(=NC=C9)NC(=C7)C=C6)O

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)COCCN4CCN(CC4)CCN5CCN(CC5)CCOC6=C7COC/C=C/COCC8=CC(=CC=C8)C9=NC(=NC=C9)NC(=C7)C=C6)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):