Geometry & MOs

Info

ID:

6517

PubChem CID:

68796

Reduced:

O11N13C48H67 (1)

Stoich.:

A11B13C48D67 (1)

Weight, g/mol:

1001.5083

ΔHf, kcal/mol:

-441.56

Dipole, Da:

11.85

IP(EA), eV:

 -9.36(-0.51)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[[1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-amino-4-oxobutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-2-phenylacetic acid

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N3CCCC3C(=O)N[C@@H](C4=CC=CC=C4)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CCC(=O)N

DOS

IR

Vibrations