(2R)-N-benzyl-2-[(2R,5S)-5-[(2R)-2-[4-[3-(4-bromophenoxy)prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]-N-methylpropanamide

C29H33BrN4O3 — CID 44567755

IUPAC(2R)-N-benzyl-2-[(2R,5S)-5-[(2R)-2-[4-[3-(4-bromophenoxy)prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]-N-methylpropanamide
SMILESC[C@H](C[C@@H]1CC[C@H]([C@@H](C)C(=O)N(C)Cc2ccccc2)O1)n1cc(C#CCOc2ccc(Br)cc2)nn1
InChIInChI=1S/C29H33BrN4O3/c1-21(34-20-25(31-32-34)10-7-17-36-26-13-11-24(30)12-14-26)18-27-15-16-28(37-27)22(2)29(35)33(3)19-23-8-5-4-6-9-23/h4-6,8-9,11-14,20-22,27-28H,15-19H2,1-3H3/t21-,22-,27+,28-/m1/s1
InChIKeyUONSOAWFRZWUTO-BWLGUYNBSA-N
MW565.51 g/mol
LogP5.26
Rot. Bonds9

About (2R)-N-benzyl-2-[(2R,5S)-5-[(2R)-2-[4-[3-(4-bromophenoxy)prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]-N-methylpropanamide

(2R)-N-benzyl-2-[(2R,5S)-5-[(2R)-2-[4-[3-(4-bromophenoxy)prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]-N-methylpropanamide (PubChem CID 44567755) has the molecular formula C29H33BrN4O3 and a molecular weight of 565.51 g/mol. Its IUPAC name is (2R)-N-benzyl-2-[(2R,5S)-5-[(2R)-2-[4-[3-(4-bromophenoxy)prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]-N-methylpropanamide.

Molecular Properties

Compound Name(2R)-N-benzyl-2-[(2R,5S)-5-[(2R)-2-[4-[3-(4-bromophenoxy)prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]-N-methylpropanamide
PubChem CID44567755
Molecular FormulaC29H33BrN4O3
Molecular Weight565.51 g/mol
Exact Mass564.17
IUPAC Name(2R)-N-benzyl-2-[(2R,5S)-5-[(2R)-2-[4-[3-(4-bromophenoxy)prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]-N-methylpropanamide
SMILESC[C@H](C[C@@H]1CC[C@H]([C@@H](C)C(=O)N(C)Cc2ccccc2)O1)n1cc(C#CCOc2ccc(Br)cc2)nn1
InChIInChI=1S/C29H33BrN4O3/c1-21(34-20-25(31-32-34)10-7-17-36-26-13-11-24(30)12-14-26)18-27-15-16-28(37-27)22(2)29(35)33(3)19-23-8-5-4-6-9-23/h4-6,8-9,11-14,20-22,27-28H,15-19H2,1-3H3/t21-,22-,27+,28-/m1/s1
InChIKeyUONSOAWFRZWUTO-BWLGUYNBSA-N
XLogP5.26
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.51
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-benzyl-2-[(2R,5S)-5-[(2R)-2-[4-[3-(4-bromophenoxy)prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]-N-methylpropanamide?
The IUPAC name of (2R)-N-benzyl-2-[(2R,5S)-5-[(2R)-2-[4-[3-(4-bromophenoxy)prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]-N-methylpropanamide (CID 44567755) is (2R)-N-benzyl-2-[(2R,5S)-5-[(2R)-2-[4-[3-(4-bromophenoxy)prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]-N-methylpropanamide.
What is the SMILES notation for (2R)-N-benzyl-2-[(2R,5S)-5-[(2R)-2-[4-[3-(4-bromophenoxy)prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]-N-methylpropanamide?
The canonical SMILES for (2R)-N-benzyl-2-[(2R,5S)-5-[(2R)-2-[4-[3-(4-bromophenoxy)prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]-N-methylpropanamide is C[C@H](C[C@@H]1CC[C@H]([C@@H](C)C(=O)N(C)Cc2ccccc2)O1)n1cc(C#CCOc2ccc(Br)cc2)nn1.
What is the InChIKey of (2R)-N-benzyl-2-[(2R,5S)-5-[(2R)-2-[4-[3-(4-bromophenoxy)prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]-N-methylpropanamide?
The InChIKey is UONSOAWFRZWUTO-BWLGUYNBSA-N. The full InChI is InChI=1S/C29H33BrN4O3/c1-21(34-20-25(31-32-34)10-7-17-36-26-13-11-24(30)12-14-26)18-27-15-16-28(37-27)22(2)29(35)33(3)19-23-8-5-4-6-9-23/h4-6,8-9,11-14,20-22,27-28H,15-19H2,1-3H3/t21-,22-,27+,28-/m1/s1.
What are the key properties of (2R)-N-benzyl-2-[(2R,5S)-5-[(2R)-2-[4-[3-(4-bromophenoxy)prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]-N-methylpropanamide?
(2R)-N-benzyl-2-[(2R,5S)-5-[(2R)-2-[4-[3-(4-bromophenoxy)prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]-N-methylpropanamide has a molecular weight of 565.51 g/mol, XLogP of 5.26, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-benzyl-2-[(2R,5S)-5-[(2R)-2-[4-[3-(4-bromophenoxy)prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]-N-methylpropanamide is sourced from PubChem (CID 44567755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).