Geometry & MOs

Info

ID:

48751

PubChem CID:

11528294

Reduced:

PS2N13O16C67H92 (1)

Stoich.:

AB2C13D16E67F92 (1)

Weight, g/mol:

1432.895863

ΔHf, kcal/mol:

-758.52

Dipole, Da:

11.6

IP(EA), eV:

 -8.98(-1.0)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,4R)-4-[[(1S,2S)-2-[[(3S)-3-[[(3S,4R)-4-[[(3S)-3-[[(3S,4R)-4-[[(3S)-3-[[(3S)-3-[[(3S,4R)-4-[[(3S)-3-[[(1S,2S)-2-acetamidocyclopentanecarbonyl]amino]-4-phenylbutanoyl]amino]pyrrolidine-3-carbonyl]amino]-4-phenylbutanoyl]amino]-5-methylhexanoyl]amino]pyrrolidine-3-carbonyl]amino]-5-methylhexanoyl]amino]pyrrolidine-3-carbonyl]amino]-5-methylhexanoyl]amino]cyclopentanecarbonyl]amino]pyrrolidine-3-carboxamide

Drug info:

PubChemData

Smile

C[C@H]([C@@H](C(=O)N1CC2=CC=CC=C2C[C@H]1C(=O)N[C@@H](CC3=CSC4=CC=CC=C43)C(=O)N[C@@H](CCC(=O)N)C(=O)N)NC(=O)[C@H](CC5=CC=C(C=C5)C(C)(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)CCCC[C@H]6[C@@H]7[C@H](CS6)NC(=O)N7)NC(=O)C)OP(=O)(O)O

DOS

IR

Vibrations