Geometry & MOs

Info

ID:

56994

PubChem CID:

22395194

Reduced:

SO11N12C54H80 (1)

Stoich.:

AB11C12D54E80 (1)

Weight, g/mol:

1019.55525

ΔHf, kcal/mol:

-484.23

Dipole, Da:

6.66

IP(EA), eV:

 -9.08(-0.36)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[[2-[[2-[[4-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid

Drug info:

PubChemData

Smile

CC(C)CC(C(=O)NC(C(C)O)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCCCN)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)O)NC(=O)C(CCSC)NC(=O)C(CCCN=C(N)N)N

DOS

IR

Vibrations