(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[3-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-7-[(1S,3R,4R)-3-hydroxy-4-(sulfamoyloxymethyl)cyclopentyl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoate

C56H69F5N9O13S+ — CID 163485371

About (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[3-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-7-[(1S,3R,4R)-3-hydroxy-4-(sulfamoyloxymethyl)cyclopentyl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoate

(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[3-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-7-[(1S,3R,4R)-3-hydroxy-4-(sulfamoyloxymethyl)cyclopentyl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoate (PubChem CID 163485371) has the molecular formula C56H69F5N9O13S+ and a molecular weight of 1203.27 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[3-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-7-[(1S,3R,4R)-3-hydroxy-4-(sulfamoyloxymethyl)cyclopentyl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[3-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-7-[(1S,3R,4R)-3-hydroxy-4-(sulfamoyloxymethyl)cyclopentyl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 163485371
• Molecular Formula: C56H69F5N9O13S+
• Molecular Weight: 1203.27 g/mol
• Exact Mass: 1202.47
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[3-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-7-[(1S,3R,4R)-3-hydroxy-4-(sulfamoyloxymethyl)cyclopentyl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoate
• SMILES: CC(C)[C@H](NC(=O)CCOCCOCCOCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)C(=O)CC(CCCNC(N)=O)C(=O)Nc1ccc(C[n+]2cnc(N[C@@H]3CCc4ccccc43)c3ccn([C@H]4C[C@H](COS(N)(=O)=O)[C@H](O)C4)c32)cc1
• InChI: InChI=1S/C56H68F5N9O13S/c1-32(2)51(68-44(73)16-20-79-22-24-81-25-23-80-21-17-45(74)83-52-49(60)47(58)46(57)48(59)50(52)61)43(72)27-35(7-5-18-64-56(62)76)54(75)66-37-12-9-33(10-13-37)29-69-31-65-53(67-41-14-11-34-6-3-4-8-39(34)41)40-15-19-70(55(40)69)38-26-36(42(71)28-38)30-82-84(63,77)78/h3-4,6,8-10,12-13,15,19,31-32,35-36,38,41-42,51,71H,5,7,11,14,16-18,20-30H2,1-2H3,(H7,62,63,64,66,68,73,75,76,77,78)/p+1/t35?,36-,38+,41-,42-,51+/m1/s1
• InChIKey: BUKZVWQMACLYTP-WOLRETRISA-O
• XLogP: 5.24
• TPSA: 307.73 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 32
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1203.27
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[3-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-7-[(1S,3R,4R)-3-hydroxy-4-(sulfamoyloxymethyl)cyclopentyl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoate?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[3-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-7-[(1S,3R,4R)-3-hydroxy-4-(sulfamoyloxymethyl)cyclopentyl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoate (CID 163485371) is (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[3-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-7-[(1S,3R,4R)-3-hydroxy-4-(sulfamoyloxymethyl)cyclopentyl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoate.

What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[3-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-7-[(1S,3R,4R)-3-hydroxy-4-(sulfamoyloxymethyl)cyclopentyl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoate?

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[3-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-7-[(1S,3R,4R)-3-hydroxy-4-(sulfamoyloxymethyl)cyclopentyl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoate is CC(C)[C@H](NC(=O)CCOCCOCCOCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)C(=O)CC(CCCNC(N)=O)C(=O)Nc1ccc(C[n+]2cnc(N[C@@H]3CCc4ccccc43)c3ccn([C@H]4C[C@H](COS(N)(=O)=O)[C@H](O)C4)c32)cc1.

What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[3-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-7-[(1S,3R,4R)-3-hydroxy-4-(sulfamoyloxymethyl)cyclopentyl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoate?

The InChIKey is BUKZVWQMACLYTP-WOLRETRISA-O. The full InChI is InChI=1S/C56H68F5N9O13S/c1-32(2)51(68-44(73)16-20-79-22-24-81-25-23-80-21-17-45(74)83-52-49(60)47(58)46(57)48(59)50(52)61)43(72)27-35(7-5-18-64-56(62)76)54(75)66-37-12-9-33(10-13-37)29-69-31-65-53(67-41-14-11-34-6-3-4-8-39(34)41)40-15-19-70(55(40)69)38-26-36(42(71)28-38)30-82-84(63,77)78/h3-4,6,8-10,12-13,15,19,31-32,35-36,38,41-42,51,71H,5,7,11,14,16-18,20-30H2,1-2H3,(H7,62,63,64,66,68,73,75,76,77,78)/p+1/t35?,36-,38+,41-,42-,51+/m1/s1.

What are the key properties of (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[3-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-7-[(1S,3R,4R)-3-hydroxy-4-(sulfamoyloxymethyl)cyclopentyl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoate?

(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[3-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-7-[(1S,3R,4R)-3-hydroxy-4-(sulfamoyloxymethyl)cyclopentyl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoate has a molecular weight of 1203.27 g/mol, XLogP of 5.24, 32 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[3-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-7-[(1S,3R,4R)-3-hydroxy-4-(sulfamoyloxymethyl)cyclopentyl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 163485371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).