Geometry & MOs

Info

ID:

375530

PubChem CID:

134213832

Reduced:

SO21N22C89H122 (1)

Stoich.:

AB21C22D89E122 (1)

Weight, g/mol:

1912.929425

ΔHf, kcal/mol:

-738.13

Dipole, Da:

11.38

IP(EA), eV:

 -7.03(-1.35)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4S)-5-[(2S,4R)-2-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-3-ethylsulfanyl-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]-methylamino]-1-oxoheptan-2-yl]-methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-4-[[(2S)-2-[[(2S)-1-[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2-formamido-3-(4-hydroxyphenyl)propanoyl]-methylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxopentanoic acid

Drug info:

PubChemData

Smile

CCCCC[C@H]1C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](CSCC(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N3C[C@@H](C[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1C)CC4=CNC5=CC=CC=C54)CCN)CC6=CNC7=CC=CC=C76)O)CCC(=O)O)CC8=CN=CN8)CC(=O)N)C)C)CC9=CC=C(C=C9)O)C(=O)NCC(=O)N)C)CCCC)C

DOS

IR

Vibrations