Geometry & MOs

Info

ID:

223321

PubChem CID:

85334855

Reduced:

N14O20C85H124 (1)

Stoich.:

A14B20C85D124 (1)

Weight, g/mol:

1676.793586

ΔHf, kcal/mol:

-701.31

Dipole, Da:

16.91

IP(EA), eV:

 -5.87(-0.91)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[2-[[2-[2-[[2-[[2-[[2-[[2-[[1-[2-[[1-[2-[[2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid

Drug info:

PubChemData

Smile

CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)NCC12CCC(CC1)(CC2)CNC(=O)C(C(C)C)NC(=O)C(CO)NC(=O)C(CCC(=O)N)NC(=O)C(C1CCCCC1)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C)O)O)CC)OC)C(=O)OC)O

DOS

IR

Vibrations