Geometry & MOs

Info

ID:

16776

PubChem CID:

476727

Reduced:

N13O15C31H53 (1)

Stoich.:

A13B15C31D53 (1)

Weight, g/mol:

847.378408

ΔHf, kcal/mol:

-701.46

Dipole, Da:

21.98

IP(EA), eV:

 -9.38(-0.43)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-3-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid

Drug info:

PubChemData

Smile

C[C@H]([C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O)NC(=O)[C@H](C)N)O

DOS

IR

Vibrations