Geometry & MOs

Info

ID:

52750

PubChem CID:

12015838

Reduced:

O13N15C59H85 (1)

Stoich.:

A13B15C59D85 (1)

Weight, g/mol:

1400.745922

ΔHf, kcal/mol:

-582.22

Dipole, Da:

5.04

IP(EA), eV:

 -8.35(-0.04)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[[(E)-3-[[(E)-3-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]prop-2-enoyl]amino]prop-2-enoyl]amino]-3-sulfanylpropanoic acid

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](C(C)O)N

DOS

IR

Vibrations