Geometry & MOs

Info

ID:

444213

PubChem CID:

135261729

Reduced:

ClSN11O12C61H76 (1)

Stoich.:

ABC11D12E61F76 (1)

Weight, g/mol:

1221.508416

ΔHf, kcal/mol:

-425.13

Dipole, Da:

4.54

IP(EA), eV:

 -8.22(-1.48)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(8S)-8-(chloromethyl)-1-methyl-6-[5-(2-pyrrolidin-1-ylethoxy)-1H-indole-2-carbonyl]-7,8-dihydrothieno[3,2-e]indol-4-yl] N-[2-[[4-[[5-amino-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]-carbamoylamino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate

Drug info:

PubChemData

Smile

CC1=CSC2=C(C=C3C(=C12)[C@@H](CN3C(=O)C4=CC5=C(N4)C=CC(=C5)OCCN6CCCC6)CCl)OC(=O)N(C)CCN(C)C(=O)OCC7=CC=C(C=C7)N(C(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)CCCCCN8C(=O)C=CC8=O)C(=O)N

DOS

IR

Vibrations