3-[[26-cyclopentyl-29-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,14-hexaen-11-yl]oxy]propyl dihydrogen phosphate

C44H58N5O13PS — CID 123725668

About 3-[[26-cyclopentyl-29-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,14-hexaen-11-yl]oxy]propyl dihydrogen phosphate

3-[[26-cyclopentyl-29-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,14-hexaen-11-yl]oxy]propyl dihydrogen phosphate (PubChem CID 123725668) has the molecular formula C44H58N5O13PS and a molecular weight of 928.01 g/mol. Its IUPAC name is 3-[[26-cyclopentyl-29-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,14-hexaen-11-yl]oxy]propyl dihydrogen phosphate.

Molecular Properties

• Compound Name: 3-[[26-cyclopentyl-29-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,14-hexaen-11-yl]oxy]propyl dihydrogen phosphate
• PubChem CID: 123725668
• Molecular Formula: C44H58N5O13PS
• Molecular Weight: 928.01 g/mol
• Exact Mass: 927.35
• IUPAC Name: 3-[[26-cyclopentyl-29-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,14-hexaen-11-yl]oxy]propyl dihydrogen phosphate
• SMILES: C=CC1CC1(NC(=O)C1CC2CN1C(=O)C(C1CCCC1)NC(=O)OC1CCCC1CCC=CCc1c(nc3ccccc3c1OCCCOP(=O)(O)O)O2)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C44H58N5O13PS/c1-2-29-25-44(29,42(52)48-64(57,58)31-20-21-31)47-39(50)35-24-30-26-49(35)41(51)37(28-13-6-7-14-28)46-43(53)62-36-19-10-15-27(36)12-4-3-5-17-33-38(59-22-11-23-60-63(54,55)56)32-16-8-9-18-34(32)45-40(33)61-30/h2-3,5,8-9,16,18,27-31,35-37H,1,4,6-7,10-15,17,19-26H2,(H,46,53)(H,47,50)(H,48,52)(H2,54,55,56)
• InChIKey: ZPMIEURRUNXTEK-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 249.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	928.01
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[26-cyclopentyl-29-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,14-hexaen-11-yl]oxy]propyl dihydrogen phosphate?

The IUPAC name of 3-[[26-cyclopentyl-29-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,14-hexaen-11-yl]oxy]propyl dihydrogen phosphate (CID 123725668) is 3-[[26-cyclopentyl-29-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,14-hexaen-11-yl]oxy]propyl dihydrogen phosphate.

What is the SMILES notation for 3-[[26-cyclopentyl-29-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,14-hexaen-11-yl]oxy]propyl dihydrogen phosphate?

The canonical SMILES for 3-[[26-cyclopentyl-29-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,14-hexaen-11-yl]oxy]propyl dihydrogen phosphate is C=CC1CC1(NC(=O)C1CC2CN1C(=O)C(C1CCCC1)NC(=O)OC1CCCC1CCC=CCc1c(nc3ccccc3c1OCCCOP(=O)(O)O)O2)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of 3-[[26-cyclopentyl-29-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,14-hexaen-11-yl]oxy]propyl dihydrogen phosphate?

The InChIKey is ZPMIEURRUNXTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H58N5O13PS/c1-2-29-25-44(29,42(52)48-64(57,58)31-20-21-31)47-39(50)35-24-30-26-49(35)41(51)37(28-13-6-7-14-28)46-43(53)62-36-19-10-15-27(36)12-4-3-5-17-33-38(59-22-11-23-60-63(54,55)56)32-16-8-9-18-34(32)45-40(33)61-30/h2-3,5,8-9,16,18,27-31,35-37H,1,4,6-7,10-15,17,19-26H2,(H,46,53)(H,47,50)(H,48,52)(H2,54,55,56).

What are the key properties of 3-[[26-cyclopentyl-29-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,14-hexaen-11-yl]oxy]propyl dihydrogen phosphate?

3-[[26-cyclopentyl-29-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,14-hexaen-11-yl]oxy]propyl dihydrogen phosphate has a molecular weight of 928.01 g/mol, XLogP of 4.48, 13 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[26-cyclopentyl-29-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-24,27-dioxo-2,23-dioxa-4,25,28-triazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,14-hexaen-11-yl]oxy]propyl dihydrogen phosphate is sourced from PubChem (CID 123725668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).