Geometry & MOs

Info

ID:

320579

PubChem CID:

126661919

Reduced:

S2O32N39C134H203 (1)

Stoich.:

A2B32C39D134E203 (1)

Weight, g/mol:

1204.380481

ΔHf, kcal/mol:

-1320.71

Dipole, Da:

10.24

IP(EA), eV:

 -8.38(-1.14)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-(1-methylindol-5-yl)-N-[2-[3-[5-methyl-2-[4-[[2-[3-[5-[4-[(4-piperazin-1-ylpyridin-3-yl)carbamoyl]-1,3-thiazol-2-yl]-2,3-dihydro-1-benzofuran-7-yl]piperazin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]thiophen-3-yl]piperazin-1-yl]phenyl]-1,3-thiazole-4-carboxamide

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCCNC(=O)CCOCCOCCOCCNC(=O)C(CS)NC(=O)COCCOCCNC(=O)CCCC[C@H]1C2C(CS1)NC(=O)N2)C(=O)N3CCN(CC3)C4=CC5=C(C=C4)N=CN(C5=O)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CC6=CN=CN6)C(=O)N[C@@H](CC7=CC=C(C=C7)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)NC(CC8=CNC9=CC=CC=C98)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(CCC(=O)N)C(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N)NC(=O)C

DOS

IR

Vibrations