Geometry & MOs

Info

ID:

84024

PubChem CID:

49863390

Reduced:

S2O23N31C89H145 (1)

Stoich.:

A2B23C31D89E145 (1)

Weight, g/mol:

3000.566649

ΔHf, kcal/mol:

-924.41

Dipole, Da:

34.14

IP(EA), eV:

 -8.45(-0.78)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4S)-4-acetamido-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-6-amino-1-[[(3S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45R,50R,53S,56S,59S)-50-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-18-(4-aminobutyl)-27-(2-amino-2-oxoethyl)-33-(3-amino-3-oxopropyl)-42-benzyl-12,21,30-tris(3-carbamimidamidopropyl)-53-(hydroxymethyl)-36-(1H-indol-3-ylmethyl)-39-methyl-24-(2-methylsulfanylethyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44,52,55,58-heptadecaoxo-15,56-di(propan-2-yl)-47,48-dithia-1,7,10,13,16,19,22,25,28,31,34,37,40,43,51,54,57-heptadecazatricyclo[57.3.0.03,7]dohexacontan-45-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

C[C@H]([C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)N)O

DOS

IR

Vibrations