Geometry & MOs

Info

ID:

223275

PubChem CID:

85334777

Reduced:

SN17O22C58H99 (1)

Stoich.:

AB17C22D58E99 (1)

Weight, g/mol:

1419.748548

ΔHf, kcal/mol:

-1075.6

Dipole, Da:

16.17

IP(EA), eV:

 -8.96(-0.63)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[1-[2-[[1-[2-[[2-[[1-[2-[[2-[[1-[2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid

Drug info:

PubChemData

Smile

CCC(C)C(C(=O)NC(CCC(=O)N)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(CO)C(=O)O)NC(=O)CN

DOS

IR

Vibrations