[(2R,3S,5R)-2-(hydroxymethyl)-5-[2-nitro-4-[3-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]prop-1-ynyl]pyrrol-1-yl]oxolan-3-yl] acetate

C22H27F3N4O8 — CID 86639019

IUPAC[(2R,3S,5R)-2-(hydroxymethyl)-5-[2-nitro-4-[3-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]prop-1-ynyl]pyrrol-1-yl]oxolan-3-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H](n2cc(C#CCNC(=O)CCCCCNC(=O)C(F)(F)F)cc2[N+](=O)[O-])O[C@@H]1CO
InChIInChI=1S/C22H27F3N4O8/c1-14(31)36-16-11-20(37-17(16)13-30)28-12-15(10-19(28)29(34)35)6-5-9-26-18(32)7-3-2-4-8-27-21(33)22(23,24)25/h10,12,16-17,20,30H,2-4,7-9,11,13H2,1H3,(H,26,32)(H,27,33)/t16-,17+,20+/m0/s1
InChIKeyABNAYTYEPMPSGE-SQGPQFPESA-N
MW532.47 g/mol
LogP1.31
Rot. Bonds11

About [(2R,3S,5R)-2-(hydroxymethyl)-5-[2-nitro-4-[3-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]prop-1-ynyl]pyrrol-1-yl]oxolan-3-yl] acetate

[(2R,3S,5R)-2-(hydroxymethyl)-5-[2-nitro-4-[3-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]prop-1-ynyl]pyrrol-1-yl]oxolan-3-yl] acetate (PubChem CID 86639019) has the molecular formula C22H27F3N4O8 and a molecular weight of 532.47 g/mol. Its IUPAC name is [(2R,3S,5R)-2-(hydroxymethyl)-5-[2-nitro-4-[3-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]prop-1-ynyl]pyrrol-1-yl]oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,5R)-2-(hydroxymethyl)-5-[2-nitro-4-[3-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]prop-1-ynyl]pyrrol-1-yl]oxolan-3-yl] acetate
PubChem CID86639019
Molecular FormulaC22H27F3N4O8
Molecular Weight532.47 g/mol
Exact Mass532.18
IUPAC Name[(2R,3S,5R)-2-(hydroxymethyl)-5-[2-nitro-4-[3-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]prop-1-ynyl]pyrrol-1-yl]oxolan-3-yl] acetate
SMILESCC(=O)O[C@H]1C[C@H](n2cc(C#CCNC(=O)CCCCCNC(=O)C(F)(F)F)cc2[N+](=O)[O-])O[C@@H]1CO
InChIInChI=1S/C22H27F3N4O8/c1-14(31)36-16-11-20(37-17(16)13-30)28-12-15(10-19(28)29(34)35)6-5-9-26-18(32)7-3-2-4-8-27-21(33)22(23,24)25/h10,12,16-17,20,30H,2-4,7-9,11,13H2,1H3,(H,26,32)(H,27,33)/t16-,17+,20+/m0/s1
InChIKeyABNAYTYEPMPSGE-SQGPQFPESA-N
XLogP1.31
TPSA162.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.47
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-2-(hydroxymethyl)-5-[2-nitro-4-[3-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]prop-1-ynyl]pyrrol-1-yl]oxolan-3-yl] acetate?
The IUPAC name of [(2R,3S,5R)-2-(hydroxymethyl)-5-[2-nitro-4-[3-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]prop-1-ynyl]pyrrol-1-yl]oxolan-3-yl] acetate (CID 86639019) is [(2R,3S,5R)-2-(hydroxymethyl)-5-[2-nitro-4-[3-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]prop-1-ynyl]pyrrol-1-yl]oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,5R)-2-(hydroxymethyl)-5-[2-nitro-4-[3-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]prop-1-ynyl]pyrrol-1-yl]oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3S,5R)-2-(hydroxymethyl)-5-[2-nitro-4-[3-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]prop-1-ynyl]pyrrol-1-yl]oxolan-3-yl] acetate is CC(=O)O[C@H]1C[C@H](n2cc(C#CCNC(=O)CCCCCNC(=O)C(F)(F)F)cc2[N+](=O)[O-])O[C@@H]1CO.
What is the InChIKey of [(2R,3S,5R)-2-(hydroxymethyl)-5-[2-nitro-4-[3-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]prop-1-ynyl]pyrrol-1-yl]oxolan-3-yl] acetate?
The InChIKey is ABNAYTYEPMPSGE-SQGPQFPESA-N. The full InChI is InChI=1S/C22H27F3N4O8/c1-14(31)36-16-11-20(37-17(16)13-30)28-12-15(10-19(28)29(34)35)6-5-9-26-18(32)7-3-2-4-8-27-21(33)22(23,24)25/h10,12,16-17,20,30H,2-4,7-9,11,13H2,1H3,(H,26,32)(H,27,33)/t16-,17+,20+/m0/s1.
What are the key properties of [(2R,3S,5R)-2-(hydroxymethyl)-5-[2-nitro-4-[3-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]prop-1-ynyl]pyrrol-1-yl]oxolan-3-yl] acetate?
[(2R,3S,5R)-2-(hydroxymethyl)-5-[2-nitro-4-[3-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]prop-1-ynyl]pyrrol-1-yl]oxolan-3-yl] acetate has a molecular weight of 532.47 g/mol, XLogP of 1.31, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-2-(hydroxymethyl)-5-[2-nitro-4-[3-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]prop-1-ynyl]pyrrol-1-yl]oxolan-3-yl] acetate is sourced from PubChem (CID 86639019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).