[4-[[[5-[6-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]hexyl]tetrazol-2-yl]-methoxycarbonylamino]oxy-hydroxyphosphoryl]-4-hydroxybutyl]phosphonic acid

C27H40F2N6O11P2 — CID 54754706

IUPAC[4-[[[5-[6-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]hexyl]tetrazol-2-yl]-methoxycarbonylamino]oxy-hydroxyphosphoryl]-4-hydroxybutyl]phosphonic acid
SMILESCOC(=O)N(OP(=O)(O)C(O)CCCP(=O)(O)O)n1nnc(CCCCCCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)C(F)(F)c2ccccc2)n1
InChIInChI=1S/C27H40F2N6O11P2/c1-45-26(39)34(46-48(43,44)25(38)13-9-19-47(40,41)42)35-31-23(30-32-35)12-7-2-3-8-18-33-21(15-17-24(33)37)14-16-22(36)27(28,29)20-10-5-4-6-11-20/h4-6,10-11,14,16,21-22,25,36,38H,2-3,7-9,12-13,15,17-19H2,1H3,(H,43,44)(H2,40,41,42)/b16-14+/t21-,22+,25?/m0/s1
InChIKeyYYSBAYDNXBBBJD-AIINYTMESA-N
MW724.59 g/mol
LogP2.57
Rot. Bonds19

About [4-[[[5-[6-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]hexyl]tetrazol-2-yl]-methoxycarbonylamino]oxy-hydroxyphosphoryl]-4-hydroxybutyl]phosphonic acid

[4-[[[5-[6-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]hexyl]tetrazol-2-yl]-methoxycarbonylamino]oxy-hydroxyphosphoryl]-4-hydroxybutyl]phosphonic acid (PubChem CID 54754706) has the molecular formula C27H40F2N6O11P2 and a molecular weight of 724.59 g/mol. Its IUPAC name is [4-[[[5-[6-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]hexyl]tetrazol-2-yl]-methoxycarbonylamino]oxy-hydroxyphosphoryl]-4-hydroxybutyl]phosphonic acid.

Molecular Properties

Compound Name[4-[[[5-[6-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]hexyl]tetrazol-2-yl]-methoxycarbonylamino]oxy-hydroxyphosphoryl]-4-hydroxybutyl]phosphonic acid
PubChem CID54754706
Molecular FormulaC27H40F2N6O11P2
Molecular Weight724.59 g/mol
Exact Mass724.22
IUPAC Name[4-[[[5-[6-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]hexyl]tetrazol-2-yl]-methoxycarbonylamino]oxy-hydroxyphosphoryl]-4-hydroxybutyl]phosphonic acid
SMILESCOC(=O)N(OP(=O)(O)C(O)CCCP(=O)(O)O)n1nnc(CCCCCCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)C(F)(F)c2ccccc2)n1
InChIInChI=1S/C27H40F2N6O11P2/c1-45-26(39)34(46-48(43,44)25(38)13-9-19-47(40,41)42)35-31-23(30-32-35)12-7-2-3-8-18-33-21(15-17-24(33)37)14-16-22(36)27(28,29)20-10-5-4-6-11-20/h4-6,10-11,14,16,21-22,25,36,38H,2-3,7-9,12-13,15,17-19H2,1H3,(H,43,44)(H2,40,41,42)/b16-14+/t21-,22+,25?/m0/s1
InChIKeyYYSBAYDNXBBBJD-AIINYTMESA-N
XLogP2.57
TPSA237.97 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.59
LogP ≤ 52.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [4-[[[5-[6-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]hexyl]tetrazol-2-yl]-methoxycarbonylamino]oxy-hydroxyphosphoryl]-4-hydroxybutyl]phosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[[5-[6-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]hexyl]tetrazol-2-yl]-methoxycarbonylamino]oxy-hydroxyphosphoryl]-4-hydroxybutyl]phosphonic acid?
The IUPAC name of [4-[[[5-[6-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]hexyl]tetrazol-2-yl]-methoxycarbonylamino]oxy-hydroxyphosphoryl]-4-hydroxybutyl]phosphonic acid (CID 54754706) is [4-[[[5-[6-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]hexyl]tetrazol-2-yl]-methoxycarbonylamino]oxy-hydroxyphosphoryl]-4-hydroxybutyl]phosphonic acid.
What is the SMILES notation for [4-[[[5-[6-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]hexyl]tetrazol-2-yl]-methoxycarbonylamino]oxy-hydroxyphosphoryl]-4-hydroxybutyl]phosphonic acid?
The canonical SMILES for [4-[[[5-[6-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]hexyl]tetrazol-2-yl]-methoxycarbonylamino]oxy-hydroxyphosphoryl]-4-hydroxybutyl]phosphonic acid is COC(=O)N(OP(=O)(O)C(O)CCCP(=O)(O)O)n1nnc(CCCCCCN2C(=O)CC[C@@H]2/C=C/[C@@H](O)C(F)(F)c2ccccc2)n1.
What is the InChIKey of [4-[[[5-[6-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]hexyl]tetrazol-2-yl]-methoxycarbonylamino]oxy-hydroxyphosphoryl]-4-hydroxybutyl]phosphonic acid?
The InChIKey is YYSBAYDNXBBBJD-AIINYTMESA-N. The full InChI is InChI=1S/C27H40F2N6O11P2/c1-45-26(39)34(46-48(43,44)25(38)13-9-19-47(40,41)42)35-31-23(30-32-35)12-7-2-3-8-18-33-21(15-17-24(33)37)14-16-22(36)27(28,29)20-10-5-4-6-11-20/h4-6,10-11,14,16,21-22,25,36,38H,2-3,7-9,12-13,15,17-19H2,1H3,(H,43,44)(H2,40,41,42)/b16-14+/t21-,22+,25?/m0/s1.
What are the key properties of [4-[[[5-[6-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]hexyl]tetrazol-2-yl]-methoxycarbonylamino]oxy-hydroxyphosphoryl]-4-hydroxybutyl]phosphonic acid?
[4-[[[5-[6-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]hexyl]tetrazol-2-yl]-methoxycarbonylamino]oxy-hydroxyphosphoryl]-4-hydroxybutyl]phosphonic acid has a molecular weight of 724.59 g/mol, XLogP of 2.57, 19 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[5-[6-[(2R)-2-[(E,3R)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-5-oxopyrrolidin-1-yl]hexyl]tetrazol-2-yl]-methoxycarbonylamino]oxy-hydroxyphosphoryl]-4-hydroxybutyl]phosphonic acid is sourced from PubChem (CID 54754706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).