2-[[2-[bis(carboxymethyl)amino]-3-[4-[6-[[2-[(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl)oxy]acetyl]amino]hexylcarbamothioylamino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid

C39H51BF2N8O12S — CID 44624688

About 2-[[2-[bis(carboxymethyl)amino]-3-[4-[6-[[2-[(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl)oxy]acetyl]amino]hexylcarbamothioylamino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid

2-[[2-[bis(carboxymethyl)amino]-3-[4-[6-[[2-[(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl)oxy]acetyl]amino]hexylcarbamothioylamino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid (PubChem CID 44624688) has the molecular formula C39H51BF2N8O12S and a molecular weight of 904.76 g/mol. Its IUPAC name is 2-[[2-[bis(carboxymethyl)amino]-3-[4-[6-[[2-[(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl)oxy]acetyl]amino]hexylcarbamothioylamino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[bis(carboxymethyl)amino]-3-[4-[6-[[2-[(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl)oxy]acetyl]amino]hexylcarbamothioylamino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
• PubChem CID: 44624688
• Molecular Formula: C39H51BF2N8O12S
• Molecular Weight: 904.76 g/mol
• Exact Mass: 904.34
• IUPAC Name: 2-[[2-[bis(carboxymethyl)amino]-3-[4-[6-[[2-[(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl)oxy]acetyl]amino]hexylcarbamothioylamino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
• SMILES: O=C(O)CN(CCN(CC(=O)O)CC(Cc1ccc(NC(=S)NCCCCCCNC(=O)COc2cc3n(c2)[B-](F)(F)[N+]2=CC=CC2=C3)cc1)N(CC(=O)O)CC(=O)O)CC(=O)O
• InChI: InChI=1S/C39H51BF2N8O12S/c41-40(42)49-13-5-6-29(49)17-30-18-32(20-50(30)40)62-26-33(51)43-11-3-1-2-4-12-44-39(63)45-28-9-7-27(8-10-28)16-31(48(24-37(58)59)25-38(60)61)19-46(21-34(52)53)14-15-47(22-35(54)55)23-36(56)57/h5-10,13,17-18,20,31H,1-4,11-12,14-16,19,21-26H2,(H,43,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H2,44,45,63)
• InChIKey: KLOHPENGNXTSAF-UHFFFAOYSA-N
• XLogP: 1.00
• TPSA: 266.55 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 29
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	904.76
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[bis(carboxymethyl)amino]-3-[4-[6-[[2-[(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl)oxy]acetyl]amino]hexylcarbamothioylamino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?

The IUPAC name of 2-[[2-[bis(carboxymethyl)amino]-3-[4-[6-[[2-[(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl)oxy]acetyl]amino]hexylcarbamothioylamino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid (CID 44624688) is 2-[[2-[bis(carboxymethyl)amino]-3-[4-[6-[[2-[(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl)oxy]acetyl]amino]hexylcarbamothioylamino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[bis(carboxymethyl)amino]-3-[4-[6-[[2-[(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl)oxy]acetyl]amino]hexylcarbamothioylamino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?

The canonical SMILES for 2-[[2-[bis(carboxymethyl)amino]-3-[4-[6-[[2-[(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl)oxy]acetyl]amino]hexylcarbamothioylamino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid is O=C(O)CN(CCN(CC(=O)O)CC(Cc1ccc(NC(=S)NCCCCCCNC(=O)COc2cc3n(c2)[B-](F)(F)[N+]2=CC=CC2=C3)cc1)N(CC(=O)O)CC(=O)O)CC(=O)O.

What is the InChIKey of 2-[[2-[bis(carboxymethyl)amino]-3-[4-[6-[[2-[(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl)oxy]acetyl]amino]hexylcarbamothioylamino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?

The InChIKey is KLOHPENGNXTSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51BF2N8O12S/c41-40(42)49-13-5-6-29(49)17-30-18-32(20-50(30)40)62-26-33(51)43-11-3-1-2-4-12-44-39(63)45-28-9-7-27(8-10-28)16-31(48(24-37(58)59)25-38(60)61)19-46(21-34(52)53)14-15-47(22-35(54)55)23-36(56)57/h5-10,13,17-18,20,31H,1-4,11-12,14-16,19,21-26H2,(H,43,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H2,44,45,63).

What are the key properties of 2-[[2-[bis(carboxymethyl)amino]-3-[4-[6-[[2-[(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl)oxy]acetyl]amino]hexylcarbamothioylamino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid?

2-[[2-[bis(carboxymethyl)amino]-3-[4-[6-[[2-[(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl)oxy]acetyl]amino]hexylcarbamothioylamino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid has a molecular weight of 904.76 g/mol, XLogP of 1.00, 29 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[bis(carboxymethyl)amino]-3-[4-[6-[[2-[(2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl)oxy]acetyl]amino]hexylcarbamothioylamino]phenyl]propyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid is sourced from PubChem (CID 44624688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).