Geometry & MOs

Info

ID:

223141

PubChem CID:

85334582

Reduced:

SN12O14C59H90 (1)

Stoich.:

AB12C14D59E90 (1)

Weight, g/mol:

1226.615619

ΔHf, kcal/mol:

-660.41

Dipole, Da:

11.32

IP(EA), eV:

 -8.6(0.27)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[[1-[2-[[2-[[1-[[1-[[1-[[6-amino-1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxohexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-oxo-4-(pyrrolidine-2-carbonylamino)pentanoic acid

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)N1CCCC1C(=O)N2CCCC2C(=O)NC(C(C)O)C(=O)NC(C(C)C)C(=O)NC(CCSC)C(=O)NC(CC3=CC=CC=C3)C(=O)N4CCCC4C(=O)N5CCCC5C(=O)NC(CCC(=O)N)C(=O)O)NC(=O)C6CCCN6

DOS

IR

Vibrations