Geometry & MOs

Info

ID:

127124

PubChem CID:

50991619

Reduced:

ClO15N17C83H110 (1)

Stoich.:

AB15C17D83E110 (1)

Weight, g/mol:

1518.696367

ΔHf, kcal/mol:

-515.96

Dipole, Da:

5.96

IP(EA), eV:

 -8.74(-0.83)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-3-(4-acetamidophenyl)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-(carbamoylamino)-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-[4-(carbamoylamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]-N-[(2R)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

C[C@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC2=CC=C(C=C2)CN3CCOCC3)NC(=O)[C@H](CC4=CC=C(C=C4)CN(CCO)CCO)NC(=O)[C@H](CO)NC(=O)[C@@H](CC5=CC=CC=C5)NC(=O)[C@@H](CC6=CC=C(C=C6)Cl)NC(=O)[C@@H](CC7=CC8=CC=CC=C8C=C7)NC(=O)N

DOS

IR

Vibrations