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

C55H72BF2N9O14 — CID 174019688

IUPAC2-[[(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
SMILESO=C(O)CCC(NC(=O)N[C@@H](CCCCNC(=O)CCCCCCC(=O)NC(CCCCNC(=O)CCCCCNC(=O)COc1ccc(/C=C\c2ccc3n2[B-](F)(F)[N+]2=C(c4ccc[nH]4)C=CC2=C3)cc1)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C55H72BF2N9O14/c57-56(58)66-38(23-24-39(66)35-40-25-29-46(67(40)56)42-15-12-34-59-42)22-19-37-20-26-41(27-21-37)81-36-50(71)62-31-9-3-6-17-48(69)61-32-10-7-13-43(52(74)75)63-49(70)18-5-2-1-4-16-47(68)60-33-11-8-14-44(53(76)77)64-55(80)65-45(54(78)79)28-30-51(72)73/h12,15,19-27,29,34-35,43-45,59H,1-11,13-14,16-18,28,30-33,36H2,(H,60,68)(H,61,69)(H,62,71)(H,63,70)(H,72,73)(H,74,75)(H,76,77)(H,78,79)(H2,64,65,80)/b22-19-/t43?,44-,45?/m0/s1
InChIKeyQYHYLTPIWZXXBL-FAHQZLAHSA-N
MW1132.04 g/mol
LogP5.24
Rot. Bonds38

About 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

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 (PubChem CID 174019688) has the molecular formula C55H72BF2N9O14 and a molecular weight of 1132.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID174019688
Molecular FormulaC55H72BF2N9O14
Molecular Weight1132.04 g/mol
Exact Mass1131.53
IUPAC Name2-[[(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
SMILESO=C(O)CCC(NC(=O)N[C@@H](CCCCNC(=O)CCCCCCC(=O)NC(CCCCNC(=O)CCCCCNC(=O)COc1ccc(/C=C\c2ccc3n2[B-](F)(F)[N+]2=C(c4ccc[nH]4)C=CC2=C3)cc1)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C55H72BF2N9O14/c57-56(58)66-38(23-24-39(66)35-40-25-29-46(67(40)56)42-15-12-34-59-42)22-19-37-20-26-41(27-21-37)81-36-50(71)62-31-9-3-6-17-48(69)61-32-10-7-13-43(52(74)75)63-49(70)18-5-2-1-4-16-47(68)60-33-11-8-14-44(53(76)77)64-55(80)65-45(54(78)79)28-30-51(72)73/h12,15,19-27,29,34-35,43-45,59H,1-11,13-14,16-18,28,30-33,36H2,(H,60,68)(H,61,69)(H,62,71)(H,63,70)(H,72,73)(H,74,75)(H,76,77)(H,78,79)(H2,64,65,80)/b22-19-/t43?,44-,45?/m0/s1
InChIKeyQYHYLTPIWZXXBL-FAHQZLAHSA-N
XLogP5.24
TPSA339.69 Ų
H-Bond Donors11
H-Bond Acceptors11
Rotatable Bonds38
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001132.04
LogP ≤ 55.24
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(2S)-2-[[(1S)-1-carboxy-5-[[2-[2-[2-[[9-[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]-8-oxononanoyl]amino]ethoxy]ethoxy]acetyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 58038797
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
(2,5-dioxopyrrolidin-1-yl) 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]hexanoate
CID 25164046
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
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
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-[2-[2-(2,2-dimethylpropoxy)ethoxy]ethyl]acetamide
CID 164850275
6-[[2-[4-[(E)-2-(2,2-difluoro-12-thiophen-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]-N-[4-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]butyl]hexanamide
CID 91900215
(2S)-2-[[(1S)-1-carboxy-5-(nonanoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 134388434
(2S)-2-[[(1S)-1-carboxy-5-[[8-[[1-carboxy-5-[3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]propylcarbamothioylamino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 129089335
2-[[1-carboxy-5-[8-[[2-[[2-[5-(methylamino)pentanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]octanoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 146505753
(2S)-2-[[(1S)-5-(6-acetamidohexanoylamino)-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 126497411
2-[[1-carboxy-4-oxo-4-[[8-oxo-8-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]octyl]amino]butyl]carbamoylamino]pentanedioic acid
CID 122593446

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)CCC(NC(=O)N[C@@H](CCCCNC(=O)CCCCCCC(=O)NC(CCCCNC(=O)CCCCCNC(=O)COc1ccc(/C=C\c2ccc3n2[B-](F)(F)[N+]2=C(c4ccc[nH]4)C=CC2=C3)cc1)C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 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?
The InChIKey is QYHYLTPIWZXXBL-FAHQZLAHSA-N. The full InChI is InChI=1S/C55H72BF2N9O14/c57-56(58)66-38(23-24-39(66)35-40-25-29-46(67(40)56)42-15-12-34-59-42)22-19-37-20-26-41(27-21-37)81-36-50(71)62-31-9-3-6-17-48(69)61-32-10-7-13-43(52(74)75)63-49(70)18-5-2-1-4-16-47(68)60-33-11-8-14-44(53(76)77)64-55(80)65-45(54(78)79)28-30-51(72)73/h12,15,19-27,29,34-35,43-45,59H,1-11,13-14,16-18,28,30-33,36H2,(H,60,68)(H,61,69)(H,62,71)(H,63,70)(H,72,73)(H,74,75)(H,76,77)(H,78,79)(H2,64,65,80)/b22-19-/t43?,44-,45?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 1132.04 g/mol, XLogP of 5.24, 38 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174019688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).