Geometry & MOs

Info

ID:

223236

PubChem CID:

85334728

Reduced:

N13O18C64H113 (1)

Stoich.:

A13B18C64D113 (1)

Weight, g/mol:

1352.662787

ΔHf, kcal/mol:

-908.73

Dipole, Da:

9.14

IP(EA), eV:

 -9.25(-0.34)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoic acid

Drug info:

PubChemData

Smile

CCCCCCCCCCCCNC(=O)NCC1C(C(C(O1)OC(C2C(C(C(O2)N3CCC(=O)NC3=O)O)O)C4C(=O)N(C(=O)N4CCCNC(=O)C(C(C(C)C)O)NC(=O)C(C5CCN=C(N5)N)NC(=O)NC(C(C)C)C(=O)O)CCCCCCCCCCCC)OC)O

DOS

IR

Vibrations