4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[5-[5-amino-7-[3-(cyclobutyloxycarbonylamino)propyl-propylcarbamoyl]-6H-thieno[3,2-b]azepin-2-yl]pentylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfinate

C58H87F4N6O20S2- — CID 169020635

About 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[5-[5-amino-7-[3-(cyclobutyloxycarbonylamino)propyl-propylcarbamoyl]-6H-thieno[3,2-b]azepin-2-yl]pentylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfinate

4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[5-[5-amino-7-[3-(cyclobutyloxycarbonylamino)propyl-propylcarbamoyl]-6H-thieno[3,2-b]azepin-2-yl]pentylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfinate (PubChem CID 169020635) has the molecular formula C58H87F4N6O20S2- and a molecular weight of 1328.48 g/mol. Its IUPAC name is 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[5-[5-amino-7-[3-(cyclobutyloxycarbonylamino)propyl-propylcarbamoyl]-6H-thieno[3,2-b]azepin-2-yl]pentylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfinate.

Molecular Properties

• Compound Name: 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[5-[5-amino-7-[3-(cyclobutyloxycarbonylamino)propyl-propylcarbamoyl]-6H-thieno[3,2-b]azepin-2-yl]pentylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfinate
• PubChem CID: 169020635
• Molecular Formula: C58H87F4N6O20S2-
• Molecular Weight: 1328.48 g/mol
• Exact Mass: 1327.54
• IUPAC Name: 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[5-[5-amino-7-[3-(cyclobutyloxycarbonylamino)propyl-propylcarbamoyl]-6H-thieno[3,2-b]azepin-2-yl]pentylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfinate
• SMILES: CCCN(CCCNC(=O)OC1CCC1)C(=O)C1=Cc2sc(CCCCCNC(=O)[C@H](CO)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc3c(F)c(F)c(S(=O)[O-])c(F)c3F)cc2N=C(N)C1
• InChI: InChI=1S/C58H88F4N6O20S2/c1-2-15-68(16-7-14-65-58(74)87-42-8-6-9-42)57(73)41-37-46-44(66-47(63)38-41)39-43(89-46)10-4-3-5-13-64-56(72)45(40-69)67-48(70)11-17-77-19-21-79-23-25-81-27-29-83-31-33-85-35-36-86-34-32-84-30-28-82-26-24-80-22-20-78-18-12-49(71)88-54-50(59)52(61)55(90(75)76)53(62)51(54)60/h37,39,42,45,69H,2-36,38,40H2,1H3,(H2,63,66)(H,64,72)(H,65,74)(H,67,70)(H,75,76)/p-1/t45-/m0/s1
• InChIKey: FIDKEINFCAHTSV-GWHBCOKCSA-M
• XLogP: 4.08
• TPSA: 334.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 52
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1328.48
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[5-[5-amino-7-[3-(cyclobutyloxycarbonylamino)propyl-propylcarbamoyl]-6H-thieno[3,2-b]azepin-2-yl]pentylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfinate?

The IUPAC name of 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[5-[5-amino-7-[3-(cyclobutyloxycarbonylamino)propyl-propylcarbamoyl]-6H-thieno[3,2-b]azepin-2-yl]pentylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfinate (CID 169020635) is 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[5-[5-amino-7-[3-(cyclobutyloxycarbonylamino)propyl-propylcarbamoyl]-6H-thieno[3,2-b]azepin-2-yl]pentylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfinate.

What is the SMILES notation for 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[5-[5-amino-7-[3-(cyclobutyloxycarbonylamino)propyl-propylcarbamoyl]-6H-thieno[3,2-b]azepin-2-yl]pentylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfinate?

The canonical SMILES for 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[5-[5-amino-7-[3-(cyclobutyloxycarbonylamino)propyl-propylcarbamoyl]-6H-thieno[3,2-b]azepin-2-yl]pentylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfinate is CCCN(CCCNC(=O)OC1CCC1)C(=O)C1=Cc2sc(CCCCCNC(=O)[C@H](CO)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc3c(F)c(F)c(S(=O)[O-])c(F)c3F)cc2N=C(N)C1.

What is the InChIKey of 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[5-[5-amino-7-[3-(cyclobutyloxycarbonylamino)propyl-propylcarbamoyl]-6H-thieno[3,2-b]azepin-2-yl]pentylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfinate?

The InChIKey is FIDKEINFCAHTSV-GWHBCOKCSA-M. The full InChI is InChI=1S/C58H88F4N6O20S2/c1-2-15-68(16-7-14-65-58(74)87-42-8-6-9-42)57(73)41-37-46-44(66-47(63)38-41)39-43(89-46)10-4-3-5-13-64-56(72)45(40-69)67-48(70)11-17-77-19-21-79-23-25-81-27-29-83-31-33-85-35-36-86-34-32-84-30-28-82-26-24-80-22-20-78-18-12-49(71)88-54-50(59)52(61)55(90(75)76)53(62)51(54)60/h37,39,42,45,69H,2-36,38,40H2,1H3,(H2,63,66)(H,64,72)(H,65,74)(H,67,70)(H,75,76)/p-1/t45-/m0/s1.

What are the key properties of 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[5-[5-amino-7-[3-(cyclobutyloxycarbonylamino)propyl-propylcarbamoyl]-6H-thieno[3,2-b]azepin-2-yl]pentylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfinate?

4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[5-[5-amino-7-[3-(cyclobutyloxycarbonylamino)propyl-propylcarbamoyl]-6H-thieno[3,2-b]azepin-2-yl]pentylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfinate has a molecular weight of 1328.48 g/mol, XLogP of 4.08, 52 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[(2S)-1-[5-[5-amino-7-[3-(cyclobutyloxycarbonylamino)propyl-propylcarbamoyl]-6H-thieno[3,2-b]azepin-2-yl]pentylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyloxy]-2,3,5,6-tetrafluorobenzenesulfinate is sourced from PubChem (CID 169020635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).