2-[(1R,2R,3S,4S,5S)-2,3,4-trihydroxy-5-[4-[4-[1-[4-oxo-4-[[1-oxo-1-[[1-oxo-1-[[1-oxo-1-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylamino]propan-2-yl]amino]propan-2-yl]amino]propan-2-yl]amino]butyl]triazol-4-yl]butylcarbamothioylamino]phenoxy]cyclohexyl]ethylphosphonic acid

C51H73F5N9O17PS — CID 170203420

IUPAC2-[(1R,2R,3S,4S,5S)-2,3,4-trihydroxy-5-[4-[4-[1-[4-oxo-4-[[1-oxo-1-[[1-oxo-1-[[1-oxo-1-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylamino]propan-2-yl]amino]propan-2-yl]amino]propan-2-yl]amino]butyl]triazol-4-yl]butylcarbamothioylamino]phenoxy]cyclohexyl]ethylphosphonic acid
SMILESCC(NC(=O)CCCn1cc(CCCCNC(=S)Nc2ccc(OC3C[C@H](CCP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]3O)cc2)nn1)C(=O)NC(C)C(=O)NC(C)C(=O)NCCOCCOCCOCCOCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C51H73F5N9O17PS/c1-29(48(71)57-16-19-78-21-23-80-25-24-79-22-20-77-18-13-38(67)82-47-42(55)40(53)39(52)41(54)43(47)56)60-50(73)31(3)61-49(72)30(2)59-37(66)8-6-17-65-28-34(63-64-65)7-4-5-15-58-51(84)62-33-9-11-35(12-10-33)81-36-27-32(14-26-83(74,75)76)44(68)46(70)45(36)69/h9-12,28-32,36,44-46,68-70H,4-8,13-27H2,1-3H3,(H,57,71)(H,59,66)(H,60,73)(H,61,72)(H2,58,62,84)(H2,74,75,76)/t29?,30?,31?,32-,36?,44+,45+,46-/m0/s1
InChIKeyURSGBHWVQVPQKT-NVRMPPTHSA-N
MW1242.22 g/mol
LogP1.17
Rot. Bonds37

About 2-[(1R,2R,3S,4S,5S)-2,3,4-trihydroxy-5-[4-[4-[1-[4-oxo-4-[[1-oxo-1-[[1-oxo-1-[[1-oxo-1-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylamino]propan-2-yl]amino]propan-2-yl]amino]propan-2-yl]amino]butyl]triazol-4-yl]butylcarbamothioylamino]phenoxy]cyclohexyl]ethylphosphonic acid

2-[(1R,2R,3S,4S,5S)-2,3,4-trihydroxy-5-[4-[4-[1-[4-oxo-4-[[1-oxo-1-[[1-oxo-1-[[1-oxo-1-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylamino]propan-2-yl]amino]propan-2-yl]amino]propan-2-yl]amino]butyl]triazol-4-yl]butylcarbamothioylamino]phenoxy]cyclohexyl]ethylphosphonic acid (PubChem CID 170203420) has the molecular formula C51H73F5N9O17PS and a molecular weight of 1242.22 g/mol. Its IUPAC name is 2-[(1R,2R,3S,4S,5S)-2,3,4-trihydroxy-5-[4-[4-[1-[4-oxo-4-[[1-oxo-1-[[1-oxo-1-[[1-oxo-1-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylamino]propan-2-yl]amino]propan-2-yl]amino]propan-2-yl]amino]butyl]triazol-4-yl]butylcarbamothioylamino]phenoxy]cyclohexyl]ethylphosphonic acid.

Molecular Properties

Compound Name2-[(1R,2R,3S,4S,5S)-2,3,4-trihydroxy-5-[4-[4-[1-[4-oxo-4-[[1-oxo-1-[[1-oxo-1-[[1-oxo-1-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylamino]propan-2-yl]amino]propan-2-yl]amino]propan-2-yl]amino]butyl]triazol-4-yl]butylcarbamothioylamino]phenoxy]cyclohexyl]ethylphosphonic acid
PubChem CID170203420
Molecular FormulaC51H73F5N9O17PS
Molecular Weight1242.22 g/mol
Exact Mass1241.45
IUPAC Name2-[(1R,2R,3S,4S,5S)-2,3,4-trihydroxy-5-[4-[4-[1-[4-oxo-4-[[1-oxo-1-[[1-oxo-1-[[1-oxo-1-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylamino]propan-2-yl]amino]propan-2-yl]amino]propan-2-yl]amino]butyl]triazol-4-yl]butylcarbamothioylamino]phenoxy]cyclohexyl]ethylphosphonic acid
SMILESCC(NC(=O)CCCn1cc(CCCCNC(=S)Nc2ccc(OC3C[C@H](CCP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]3O)cc2)nn1)C(=O)NC(C)C(=O)NC(C)C(=O)NCCOCCOCCOCCOCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C51H73F5N9O17PS/c1-29(48(71)57-16-19-78-21-23-80-25-24-79-22-20-77-18-13-38(67)82-47-42(55)40(53)39(52)41(54)43(47)56)60-50(73)31(3)61-49(72)30(2)59-37(66)8-6-17-65-28-34(63-64-65)7-4-5-15-58-51(84)62-33-9-11-35(12-10-33)81-36-27-32(14-26-83(74,75)76)44(68)46(70)45(36)69/h9-12,28-32,36,44-46,68-70H,4-8,13-27H2,1-3H3,(H,57,71)(H,59,66)(H,60,73)(H,61,72)(H2,58,62,84)(H2,74,75,76)/t29?,30?,31?,32-,36?,44+,45+,46-/m0/s1
InChIKeyURSGBHWVQVPQKT-NVRMPPTHSA-N
XLogP1.17
TPSA361.84 Ų
H-Bond Donors11
H-Bond Acceptors19
Rotatable Bonds37
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001242.22
LogP ≤ 51.17
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1019

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': 'phosphor', 'substructure': 'N/A'}

Analyze 2-[(1R,2R,3S,4S,5S)-2,3,4-trihydroxy-5-[4-[4-[1-[4-oxo-4-[[1-oxo-1-[[1-oxo-1-[[1-oxo-1-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylamino]propan-2-yl]amino]propan-2-yl]amino]propan-2-yl]amino]butyl]triazol-4-yl]butylcarbamothioylamino]phenoxy]cyclohexyl]ethylphosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,3S,4S,5S)-2,3,4-trihydroxy-5-[4-[4-[1-[4-oxo-4-[[1-oxo-1-[[1-oxo-1-[[1-oxo-1-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylamino]propan-2-yl]amino]propan-2-yl]amino]propan-2-yl]amino]butyl]triazol-4-yl]butylcarbamothioylamino]phenoxy]cyclohexyl]ethylphosphonic acid?
The IUPAC name of 2-[(1R,2R,3S,4S,5S)-2,3,4-trihydroxy-5-[4-[4-[1-[4-oxo-4-[[1-oxo-1-[[1-oxo-1-[[1-oxo-1-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylamino]propan-2-yl]amino]propan-2-yl]amino]propan-2-yl]amino]butyl]triazol-4-yl]butylcarbamothioylamino]phenoxy]cyclohexyl]ethylphosphonic acid (CID 170203420) is 2-[(1R,2R,3S,4S,5S)-2,3,4-trihydroxy-5-[4-[4-[1-[4-oxo-4-[[1-oxo-1-[[1-oxo-1-[[1-oxo-1-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylamino]propan-2-yl]amino]propan-2-yl]amino]propan-2-yl]amino]butyl]triazol-4-yl]butylcarbamothioylamino]phenoxy]cyclohexyl]ethylphosphonic acid.
What is the SMILES notation for 2-[(1R,2R,3S,4S,5S)-2,3,4-trihydroxy-5-[4-[4-[1-[4-oxo-4-[[1-oxo-1-[[1-oxo-1-[[1-oxo-1-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylamino]propan-2-yl]amino]propan-2-yl]amino]propan-2-yl]amino]butyl]triazol-4-yl]butylcarbamothioylamino]phenoxy]cyclohexyl]ethylphosphonic acid?
The canonical SMILES for 2-[(1R,2R,3S,4S,5S)-2,3,4-trihydroxy-5-[4-[4-[1-[4-oxo-4-[[1-oxo-1-[[1-oxo-1-[[1-oxo-1-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylamino]propan-2-yl]amino]propan-2-yl]amino]propan-2-yl]amino]butyl]triazol-4-yl]butylcarbamothioylamino]phenoxy]cyclohexyl]ethylphosphonic acid is CC(NC(=O)CCCn1cc(CCCCNC(=S)Nc2ccc(OC3C[C@H](CCP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]3O)cc2)nn1)C(=O)NC(C)C(=O)NC(C)C(=O)NCCOCCOCCOCCOCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2-[(1R,2R,3S,4S,5S)-2,3,4-trihydroxy-5-[4-[4-[1-[4-oxo-4-[[1-oxo-1-[[1-oxo-1-[[1-oxo-1-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylamino]propan-2-yl]amino]propan-2-yl]amino]propan-2-yl]amino]butyl]triazol-4-yl]butylcarbamothioylamino]phenoxy]cyclohexyl]ethylphosphonic acid?
The InChIKey is URSGBHWVQVPQKT-NVRMPPTHSA-N. The full InChI is InChI=1S/C51H73F5N9O17PS/c1-29(48(71)57-16-19-78-21-23-80-25-24-79-22-20-77-18-13-38(67)82-47-42(55)40(53)39(52)41(54)43(47)56)60-50(73)31(3)61-49(72)30(2)59-37(66)8-6-17-65-28-34(63-64-65)7-4-5-15-58-51(84)62-33-9-11-35(12-10-33)81-36-27-32(14-26-83(74,75)76)44(68)46(70)45(36)69/h9-12,28-32,36,44-46,68-70H,4-8,13-27H2,1-3H3,(H,57,71)(H,59,66)(H,60,73)(H,61,72)(H2,58,62,84)(H2,74,75,76)/t29?,30?,31?,32-,36?,44+,45+,46-/m0/s1.
What are the key properties of 2-[(1R,2R,3S,4S,5S)-2,3,4-trihydroxy-5-[4-[4-[1-[4-oxo-4-[[1-oxo-1-[[1-oxo-1-[[1-oxo-1-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylamino]propan-2-yl]amino]propan-2-yl]amino]propan-2-yl]amino]butyl]triazol-4-yl]butylcarbamothioylamino]phenoxy]cyclohexyl]ethylphosphonic acid?
2-[(1R,2R,3S,4S,5S)-2,3,4-trihydroxy-5-[4-[4-[1-[4-oxo-4-[[1-oxo-1-[[1-oxo-1-[[1-oxo-1-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylamino]propan-2-yl]amino]propan-2-yl]amino]propan-2-yl]amino]butyl]triazol-4-yl]butylcarbamothioylamino]phenoxy]cyclohexyl]ethylphosphonic acid has a molecular weight of 1242.22 g/mol, XLogP of 1.17, 37 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,3S,4S,5S)-2,3,4-trihydroxy-5-[4-[4-[1-[4-oxo-4-[[1-oxo-1-[[1-oxo-1-[[1-oxo-1-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylamino]propan-2-yl]amino]propan-2-yl]amino]propan-2-yl]amino]butyl]triazol-4-yl]butylcarbamothioylamino]phenoxy]cyclohexyl]ethylphosphonic acid is sourced from PubChem (CID 170203420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).