Geometry & MOs

Info

ID:

16495

PubChem CID:

471177

Reduced:

N13O20C69H113 (1)

Stoich.:

A13B20C69D113 (1)

Weight, g/mol:

1443.822483

ΔHf, kcal/mol:

-967.1

Dipole, Da:

12.2

IP(EA), eV:

 -9.69(-0.31)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[14-[(2S)-2-[[(2S)-5-amino-1-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-14-oxotetradecanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)CCCCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O

DOS

IR

Vibrations