(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

C48H60BF2N7O13 — CID 58038797

About (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

(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 (PubChem CID 58038797) has the molecular formula C48H60BF2N7O13 and a molecular weight of 991.85 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 58038797
• Molecular Formula: C48H60BF2N7O13
• Molecular Weight: 991.85 g/mol
• Exact Mass: 991.43
• IUPAC Name: (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
• SMILES: O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)COCCOCCNC(=O)CCCCCCC(=O)COc1ccc(/C=C\c2ccc3n2[B-](F)(F)[N+]2=C(c4ccc[nH]4)C=CC2=C3)cc1)C(=O)O)C(=O)O
• InChI: InChI=1S/C48H60BF2N7O13/c50-49(51)57-34(16-17-35(57)30-36-18-22-42(58(36)49)39-10-7-25-52-39)15-12-33-13-19-38(20-14-33)71-31-37(59)8-3-1-2-4-11-43(60)54-26-27-69-28-29-70-32-44(61)53-24-6-5-9-40(46(64)65)55-48(68)56-41(47(66)67)21-23-45(62)63/h7,10,12-20,22,25,30,40-41,52H,1-6,8-9,11,21,23-24,26-29,31-32H2,(H,53,61)(H,54,60)(H,62,63)(H,64,65)(H,66,67)(H2,55,56,68)/b15-12-/t40-,41-/m0/s1
• InChIKey: UPSMJHZCKYDDNM-YGTYHKJQSA-N
• XLogP: 4.43
• TPSA: 279.72 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 33
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.85
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)COCCOCCNC(=O)CCCCCCC(=O)COc1ccc(/C=C\c2ccc3n2[B-](F)(F)[N+]2=C(c4ccc[nH]4)C=CC2=C3)cc1)C(=O)O)C(=O)O.

What is the InChIKey of (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?

The InChIKey is UPSMJHZCKYDDNM-YGTYHKJQSA-N. The full InChI is InChI=1S/C48H60BF2N7O13/c50-49(51)57-34(16-17-35(57)30-36-18-22-42(58(36)49)39-10-7-25-52-39)15-12-33-13-19-38(20-14-33)71-31-37(59)8-3-1-2-4-11-43(60)54-26-27-69-28-29-70-32-44(61)53-24-6-5-9-40(46(64)65)55-48(68)56-41(47(66)67)21-23-45(62)63/h7,10,12-20,22,25,30,40-41,52H,1-6,8-9,11,21,23-24,26-29,31-32H2,(H,53,61)(H,54,60)(H,62,63)(H,64,65)(H,66,67)(H2,55,56,68)/b15-12-/t40-,41-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 991.85 g/mol, XLogP of 4.43, 33 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 58038797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).