N-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynyl]-6-[(2,2,2-trifluoroacetyl)amino]hexanamide

C20H25F3N4O7 — CID 86639018

IUPACN-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynyl]-6-[(2,2,2-trifluoroacetyl)amino]hexanamide
SMILESO=C(CCCCCNC(=O)C(F)(F)F)NCC#Cc1cc([N+](=O)[O-])n([C@H]2C[C@H](O)[C@@H](CO)O2)c1
InChIInChI=1S/C20H25F3N4O7/c21-20(22,23)19(31)25-7-3-1-2-6-16(30)24-8-4-5-13-9-17(27(32)33)26(11-13)18-10-14(29)15(12-28)34-18/h9,11,14-15,18,28-29H,1-3,6-8,10,12H2,(H,24,30)(H,25,31)/t14-,15+,18+/m0/s1
InChIKeyQNKGBFQIDCUSJV-HDMKZQKVSA-N
MW490.44 g/mol
LogP0.74
Rot. Bonds10

About N-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynyl]-6-[(2,2,2-trifluoroacetyl)amino]hexanamide

N-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynyl]-6-[(2,2,2-trifluoroacetyl)amino]hexanamide (PubChem CID 86639018) has the molecular formula C20H25F3N4O7 and a molecular weight of 490.44 g/mol. Its IUPAC name is N-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynyl]-6-[(2,2,2-trifluoroacetyl)amino]hexanamide.

Molecular Properties

Compound NameN-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynyl]-6-[(2,2,2-trifluoroacetyl)amino]hexanamide
PubChem CID86639018
Molecular FormulaC20H25F3N4O7
Molecular Weight490.44 g/mol
Exact Mass490.17
IUPAC NameN-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynyl]-6-[(2,2,2-trifluoroacetyl)amino]hexanamide
SMILESO=C(CCCCCNC(=O)C(F)(F)F)NCC#Cc1cc([N+](=O)[O-])n([C@H]2C[C@H](O)[C@@H](CO)O2)c1
InChIInChI=1S/C20H25F3N4O7/c21-20(22,23)19(31)25-7-3-1-2-6-16(30)24-8-4-5-13-9-17(27(32)33)26(11-13)18-10-14(29)15(12-28)34-18/h9,11,14-15,18,28-29H,1-3,6-8,10,12H2,(H,24,30)(H,25,31)/t14-,15+,18+/m0/s1
InChIKeyQNKGBFQIDCUSJV-HDMKZQKVSA-N
XLogP0.74
TPSA155.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.44
LogP ≤ 50.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 N-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynyl]-6-[(2,2,2-trifluoroacetyl)amino]hexanamide?
The IUPAC name of N-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynyl]-6-[(2,2,2-trifluoroacetyl)amino]hexanamide (CID 86639018) is N-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynyl]-6-[(2,2,2-trifluoroacetyl)amino]hexanamide.
What is the SMILES notation for N-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynyl]-6-[(2,2,2-trifluoroacetyl)amino]hexanamide?
The canonical SMILES for N-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynyl]-6-[(2,2,2-trifluoroacetyl)amino]hexanamide is O=C(CCCCCNC(=O)C(F)(F)F)NCC#Cc1cc([N+](=O)[O-])n([C@H]2C[C@H](O)[C@@H](CO)O2)c1.
What is the InChIKey of N-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynyl]-6-[(2,2,2-trifluoroacetyl)amino]hexanamide?
The InChIKey is QNKGBFQIDCUSJV-HDMKZQKVSA-N. The full InChI is InChI=1S/C20H25F3N4O7/c21-20(22,23)19(31)25-7-3-1-2-6-16(30)24-8-4-5-13-9-17(27(32)33)26(11-13)18-10-14(29)15(12-28)34-18/h9,11,14-15,18,28-29H,1-3,6-8,10,12H2,(H,24,30)(H,25,31)/t14-,15+,18+/m0/s1.
What are the key properties of N-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynyl]-6-[(2,2,2-trifluoroacetyl)amino]hexanamide?
N-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynyl]-6-[(2,2,2-trifluoroacetyl)amino]hexanamide has a molecular weight of 490.44 g/mol, XLogP of 0.74, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-nitropyrrol-3-yl]prop-2-ynyl]-6-[(2,2,2-trifluoroacetyl)amino]hexanamide is sourced from PubChem (CID 86639018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).