5-[2-[[5-[[(2R,5S)-2-benzyl-5-[[(9S)-9-carboxy-9-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-6-oxononanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-2-carboxy-9-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]-4-oxononyl]disulfanyl]ethylsulfamoyl]-2-[3,6-bis(diethylamino)xanthen-10-ium-9-yl]benzenesulfonate

C88H107BF2N10O21S4 — CID 160612307

About 5-[2-[[5-[[(2R,5S)-2-benzyl-5-[[(9S)-9-carboxy-9-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-6-oxononanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-2-carboxy-9-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]-4-oxononyl]disulfanyl]ethylsulfamoyl]-2-[3,6-bis(diethylamino)xanthen-10-ium-9-yl]benzenesulfonate

5-[2-[[5-[[(2R,5S)-2-benzyl-5-[[(9S)-9-carboxy-9-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-6-oxononanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-2-carboxy-9-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]-4-oxononyl]disulfanyl]ethylsulfamoyl]-2-[3,6-bis(diethylamino)xanthen-10-ium-9-yl]benzenesulfonate (PubChem CID 160612307) has the molecular formula C88H107BF2N10O21S4 and a molecular weight of 1817.95 g/mol. Its IUPAC name is 5-[2-[[5-[[(2R,5S)-2-benzyl-5-[[(9S)-9-carboxy-9-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-6-oxononanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-2-carboxy-9-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]-4-oxononyl]disulfanyl]ethylsulfamoyl]-2-[3,6-bis(diethylamino)xanthen-10-ium-9-yl]benzenesulfonate.

Molecular Properties

• Compound Name: 5-[2-[[5-[[(2R,5S)-2-benzyl-5-[[(9S)-9-carboxy-9-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-6-oxononanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-2-carboxy-9-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]-4-oxononyl]disulfanyl]ethylsulfamoyl]-2-[3,6-bis(diethylamino)xanthen-10-ium-9-yl]benzenesulfonate
• PubChem CID: 160612307
• Molecular Formula: C88H107BF2N10O21S4
• Molecular Weight: 1817.95 g/mol
• Exact Mass: 1816.66
• IUPAC Name: 5-[2-[[5-[[(2R,5S)-2-benzyl-5-[[(9S)-9-carboxy-9-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-6-oxononanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-2-carboxy-9-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]-4-oxononyl]disulfanyl]ethylsulfamoyl]-2-[3,6-bis(diethylamino)xanthen-10-ium-9-yl]benzenesulfonate
• SMILES: CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCSSCC(CC(=O)C(CCCCNC(=O)CCC4=[N+]5C(=Cc6c(C)cc(C)n6[B-]5(F)F)C=C4)NC(=O)[C@@H](CC(=O)[C@H](Cc4ccccc4)NC(=O)CCCCC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)OC=O)C(=O)O)Cc4ccccc4)C(=O)O)cc3S(=O)(=O)[O-])c3ccc(N(CC)CC)cc3[o+]c2c1
• InChI: InChI=1S/C88H107BF2N10O21S4/c1-7-98(8-2)63-30-35-68-77(51-63)122-78-52-64(99(9-3)10-4)31-36-69(78)84(68)70-37-34-67(53-79(70)126(118,119)120)125(116,117)93-43-44-123-124-54-61(86(111)112)49-75(104)71(26-19-20-42-92-80(106)39-32-62-28-29-65-50-74-56(5)45-57(6)100(74)89(90,91)101(62)65)95-85(110)60(46-58-21-13-11-14-22-58)48-76(105)73(47-59-23-15-12-16-24-59)94-81(107)27-18-17-25-66(103)33-38-72(87(113)114)96-88(115)97-82(121-55-102)40-41-83(108)109/h11-16,21-24,28-31,34-37,45,50-53,55,60-61,71-73,82,93H,7-10,17-20,25-27,32-33,38-44,46-49,54H2,1-6H3,(H8-,92,94,95,96,97,106,107,108,109,110,111,112,113,114,115,118,119,120)/t60-,61?,71?,72+,73+,82-/m1/s1
• InChIKey: CJQNSWSBJBDWPT-MONJJGFHSA-N
• XLogP: 11.29
• TPSA: 446.93 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 54
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1817.95
LogP ≤ 5	11.29
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[5-[[(2R,5S)-2-benzyl-5-[[(9S)-9-carboxy-9-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-6-oxononanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-2-carboxy-9-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]-4-oxononyl]disulfanyl]ethylsulfamoyl]-2-[3,6-bis(diethylamino)xanthen-10-ium-9-yl]benzenesulfonate?

The IUPAC name of 5-[2-[[5-[[(2R,5S)-2-benzyl-5-[[(9S)-9-carboxy-9-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-6-oxononanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-2-carboxy-9-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]-4-oxononyl]disulfanyl]ethylsulfamoyl]-2-[3,6-bis(diethylamino)xanthen-10-ium-9-yl]benzenesulfonate (CID 160612307) is 5-[2-[[5-[[(2R,5S)-2-benzyl-5-[[(9S)-9-carboxy-9-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-6-oxononanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-2-carboxy-9-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]-4-oxononyl]disulfanyl]ethylsulfamoyl]-2-[3,6-bis(diethylamino)xanthen-10-ium-9-yl]benzenesulfonate.

What is the SMILES notation for 5-[2-[[5-[[(2R,5S)-2-benzyl-5-[[(9S)-9-carboxy-9-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-6-oxononanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-2-carboxy-9-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]-4-oxononyl]disulfanyl]ethylsulfamoyl]-2-[3,6-bis(diethylamino)xanthen-10-ium-9-yl]benzenesulfonate?

The canonical SMILES for 5-[2-[[5-[[(2R,5S)-2-benzyl-5-[[(9S)-9-carboxy-9-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-6-oxononanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-2-carboxy-9-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]-4-oxononyl]disulfanyl]ethylsulfamoyl]-2-[3,6-bis(diethylamino)xanthen-10-ium-9-yl]benzenesulfonate is CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCSSCC(CC(=O)C(CCCCNC(=O)CCC4=[N+]5C(=Cc6c(C)cc(C)n6[B-]5(F)F)C=C4)NC(=O)[C@@H](CC(=O)[C@H](Cc4ccccc4)NC(=O)CCCCC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)OC=O)C(=O)O)Cc4ccccc4)C(=O)O)cc3S(=O)(=O)[O-])c3ccc(N(CC)CC)cc3[o+]c2c1.

What is the InChIKey of 5-[2-[[5-[[(2R,5S)-2-benzyl-5-[[(9S)-9-carboxy-9-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-6-oxononanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-2-carboxy-9-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]-4-oxononyl]disulfanyl]ethylsulfamoyl]-2-[3,6-bis(diethylamino)xanthen-10-ium-9-yl]benzenesulfonate?

The InChIKey is CJQNSWSBJBDWPT-MONJJGFHSA-N. The full InChI is InChI=1S/C88H107BF2N10O21S4/c1-7-98(8-2)63-30-35-68-77(51-63)122-78-52-64(99(9-3)10-4)31-36-69(78)84(68)70-37-34-67(53-79(70)126(118,119)120)125(116,117)93-43-44-123-124-54-61(86(111)112)49-75(104)71(26-19-20-42-92-80(106)39-32-62-28-29-65-50-74-56(5)45-57(6)100(74)89(90,91)101(62)65)95-85(110)60(46-58-21-13-11-14-22-58)48-76(105)73(47-59-23-15-12-16-24-59)94-81(107)27-18-17-25-66(103)33-38-72(87(113)114)96-88(115)97-82(121-55-102)40-41-83(108)109/h11-16,21-24,28-31,34-37,45,50-53,55,60-61,71-73,82,93H,7-10,17-20,25-27,32-33,38-44,46-49,54H2,1-6H3,(H8-,92,94,95,96,97,106,107,108,109,110,111,112,113,114,115,118,119,120)/t60-,61?,71?,72+,73+,82-/m1/s1.

What are the key properties of 5-[2-[[5-[[(2R,5S)-2-benzyl-5-[[(9S)-9-carboxy-9-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-6-oxononanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-2-carboxy-9-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]-4-oxononyl]disulfanyl]ethylsulfamoyl]-2-[3,6-bis(diethylamino)xanthen-10-ium-9-yl]benzenesulfonate?

5-[2-[[5-[[(2R,5S)-2-benzyl-5-[[(9S)-9-carboxy-9-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-6-oxononanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-2-carboxy-9-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]-4-oxononyl]disulfanyl]ethylsulfamoyl]-2-[3,6-bis(diethylamino)xanthen-10-ium-9-yl]benzenesulfonate has a molecular weight of 1817.95 g/mol, XLogP of 11.29, 54 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[5-[[(2R,5S)-2-benzyl-5-[[(9S)-9-carboxy-9-[[(1R)-3-carboxy-1-formyloxypropyl]carbamoylamino]-6-oxononanoyl]amino]-4-oxo-6-phenylhexanoyl]amino]-2-carboxy-9-[3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoylamino]-4-oxononyl]disulfanyl]ethylsulfamoyl]-2-[3,6-bis(diethylamino)xanthen-10-ium-9-yl]benzenesulfonate is sourced from PubChem (CID 160612307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).