N-[(2S)-1-[[(2S)-1-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-6-[6-[[2-[4-[(E)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]acetyl]amino]hexanoylamino]-1-oxohexan-2-yl]heptanamide

C57H82BF2N7O8Si — CID 57401434

IUPACN-[(2S)-1-[[(2S)-1-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-6-[6-[[2-[4-[(E)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]acetyl]amino]hexanoylamino]-1-oxohexan-2-yl]heptanamide
SMILESCCCCCCC(=O)N[C@@H](CCCCNC(=O)CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4ccc[nH]4)C=CC2=C3)cc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(CO[Si](C)(C)C(C)(C)C)CO1
InChIInChI=1S/C57H82BF2N7O8Si/c1-9-10-11-13-22-52(69)64-48(55(72)65-49(36-41(2)3)54(71)57(39-74-57)40-75-76(7,8)56(4,5)6)19-15-17-34-62-51(68)21-14-12-16-33-63-53(70)38-73-46-30-24-42(25-31-46)23-26-43-27-28-44-37-45-29-32-50(47-20-18-35-61-47)67(45)58(59,60)66(43)44/h18,20,23-32,35,37,41,48-49,61H,9-17,19,21-22,33-34,36,38-40H2,1-8H3,(H,62,68)(H,63,70)(H,64,69)(H,65,72)/b26-23+/t48-,49-,57-/m0/s1
InChIKeyDVLSJZDZWNGIDP-DPNLQBKLSA-N
MW1070.22 g/mol
LogP9.32
Rot. Bonds32

About N-[(2S)-1-[[(2S)-1-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-6-[6-[[2-[4-[(E)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]acetyl]amino]hexanoylamino]-1-oxohexan-2-yl]heptanamide

N-[(2S)-1-[[(2S)-1-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-6-[6-[[2-[4-[(E)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]acetyl]amino]hexanoylamino]-1-oxohexan-2-yl]heptanamide (PubChem CID 57401434) has the molecular formula C57H82BF2N7O8Si and a molecular weight of 1070.22 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-6-[6-[[2-[4-[(E)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]acetyl]amino]hexanoylamino]-1-oxohexan-2-yl]heptanamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-1-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-6-[6-[[2-[4-[(E)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]acetyl]amino]hexanoylamino]-1-oxohexan-2-yl]heptanamide
PubChem CID57401434
Molecular FormulaC57H82BF2N7O8Si
Molecular Weight1070.22 g/mol
Exact Mass1069.61
IUPAC NameN-[(2S)-1-[[(2S)-1-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-6-[6-[[2-[4-[(E)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]acetyl]amino]hexanoylamino]-1-oxohexan-2-yl]heptanamide
SMILESCCCCCCC(=O)N[C@@H](CCCCNC(=O)CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4ccc[nH]4)C=CC2=C3)cc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(CO[Si](C)(C)C(C)(C)C)CO1
InChIInChI=1S/C57H82BF2N7O8Si/c1-9-10-11-13-22-52(69)64-48(55(72)65-49(36-41(2)3)54(71)57(39-74-57)40-75-76(7,8)56(4,5)6)19-15-17-34-62-51(68)21-14-12-16-33-63-53(70)38-73-46-30-24-42(25-31-46)23-26-43-27-28-44-37-45-29-32-50(47-20-18-35-61-47)67(45)58(59,60)66(43)44/h18,20,23-32,35,37,41,48-49,61H,9-17,19,21-22,33-34,36,38-40H2,1-8H3,(H,62,68)(H,63,70)(H,64,69)(H,65,72)/b26-23+/t48-,49-,57-/m0/s1
InChIKeyDVLSJZDZWNGIDP-DPNLQBKLSA-N
XLogP9.32
TPSA188.19 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds32
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001070.22
LogP ≤ 59.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze N-[(2S)-1-[[(2S)-1-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-6-[6-[[2-[4-[(E)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]acetyl]amino]hexanoylamino]-1-oxohexan-2-yl]heptanamide with MolForge

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Related Compounds

2-[[(1S)-1-carboxy-5-[[8-[[1-carboxy-5-[6-[[2-[4-[(Z)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]acetyl]amino]hexanoylamino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 174019688
2-[4-[(Z)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]-N-(6-oxononyl)acetamide
CID 58038714
2-[4-[(E)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]-N-prop-2-ynylacetamide
CID 164577488
N-[(2S)-1-[[(2S)-1-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]heptanamide
CID 24752894
methyl (2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(octanoylamino)hexanoyl]amino]hexanoate
CID 101257021
(2S)-2-(dodecanoylamino)-N,N'-dioctylpentanediamide
CID 71380986
(2S)-2-(hexanoylamino)-N,N'-dioctadecylpentanediamide
CID 71380985
N-[(2S)-4-methyl-1-(octylamino)-1-oxopentan-2-yl]octadecanamide
CID 135364151
N-[1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]docosanamide
CID 135364067
N-[(2S)-1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]hexadecanamide
CID 135364086
N-[1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]hexadecanamide
CID 135364087
methyl (2S)-5-(diaminomethylideneamino)-2-[[(2S)-4-methyl-2-(octadecanoylamino)pentanoyl]amino]pentanoate
CID 139812041

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-6-[6-[[2-[4-[(E)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]acetyl]amino]hexanoylamino]-1-oxohexan-2-yl]heptanamide?
The IUPAC name of N-[(2S)-1-[[(2S)-1-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-6-[6-[[2-[4-[(E)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]acetyl]amino]hexanoylamino]-1-oxohexan-2-yl]heptanamide (CID 57401434) is N-[(2S)-1-[[(2S)-1-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-6-[6-[[2-[4-[(E)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]acetyl]amino]hexanoylamino]-1-oxohexan-2-yl]heptanamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-1-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-6-[6-[[2-[4-[(E)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]acetyl]amino]hexanoylamino]-1-oxohexan-2-yl]heptanamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-1-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-6-[6-[[2-[4-[(E)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]acetyl]amino]hexanoylamino]-1-oxohexan-2-yl]heptanamide is CCCCCCC(=O)N[C@@H](CCCCNC(=O)CCCCCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(c4ccc[nH]4)C=CC2=C3)cc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(CO[Si](C)(C)C(C)(C)C)CO1.
What is the InChIKey of N-[(2S)-1-[[(2S)-1-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-6-[6-[[2-[4-[(E)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]acetyl]amino]hexanoylamino]-1-oxohexan-2-yl]heptanamide?
The InChIKey is DVLSJZDZWNGIDP-DPNLQBKLSA-N. The full InChI is InChI=1S/C57H82BF2N7O8Si/c1-9-10-11-13-22-52(69)64-48(55(72)65-49(36-41(2)3)54(71)57(39-74-57)40-75-76(7,8)56(4,5)6)19-15-17-34-62-51(68)21-14-12-16-33-63-53(70)38-73-46-30-24-42(25-31-46)23-26-43-27-28-44-37-45-29-32-50(47-20-18-35-61-47)67(45)58(59,60)66(43)44/h18,20,23-32,35,37,41,48-49,61H,9-17,19,21-22,33-34,36,38-40H2,1-8H3,(H,62,68)(H,63,70)(H,64,69)(H,65,72)/b26-23+/t48-,49-,57-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-1-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-6-[6-[[2-[4-[(E)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]acetyl]amino]hexanoylamino]-1-oxohexan-2-yl]heptanamide?
N-[(2S)-1-[[(2S)-1-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-6-[6-[[2-[4-[(E)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]acetyl]amino]hexanoylamino]-1-oxohexan-2-yl]heptanamide has a molecular weight of 1070.22 g/mol, XLogP of 9.32, 32 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-1-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-6-[6-[[2-[4-[(E)-2-[2,2-difluoro-12-(1H-pyrrol-2-yl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]ethenyl]phenoxy]acetyl]amino]hexanoylamino]-1-oxohexan-2-yl]heptanamide is sourced from PubChem (CID 57401434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).