(2S,3S,4S,5S)-1-hydroxy-2-[2-(4-nitrophenyl)ethynyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine

C34H32N2O6 — CID 135061844

IUPAC(2S,3S,4S,5S)-1-hydroxy-2-[2-(4-nitrophenyl)ethynyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine
SMILESO=[N+]([O-])c1ccc(C#C[C@H]2[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](COCc3ccccc3)N2O)cc1
InChIInChI=1S/C34H32N2O6/c37-35-31(21-18-26-16-19-30(20-17-26)36(38)39)33(41-23-28-12-6-2-7-13-28)34(42-24-29-14-8-3-9-15-29)32(35)25-40-22-27-10-4-1-5-11-27/h1-17,19-20,31-34,37H,22-25H2/t31-,32-,33-,34-/m0/s1
InChIKeyBVDMIMDNZUDXTA-CUPIEXAXSA-N
MW564.64 g/mol
LogP5.78
Rot. Bonds11

About (2S,3S,4S,5S)-1-hydroxy-2-[2-(4-nitrophenyl)ethynyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine

(2S,3S,4S,5S)-1-hydroxy-2-[2-(4-nitrophenyl)ethynyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine (PubChem CID 135061844) has the molecular formula C34H32N2O6 and a molecular weight of 564.64 g/mol. Its IUPAC name is (2S,3S,4S,5S)-1-hydroxy-2-[2-(4-nitrophenyl)ethynyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine.

Molecular Properties

Compound Name(2S,3S,4S,5S)-1-hydroxy-2-[2-(4-nitrophenyl)ethynyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine
PubChem CID135061844
Molecular FormulaC34H32N2O6
Molecular Weight564.64 g/mol
Exact Mass564.23
IUPAC Name(2S,3S,4S,5S)-1-hydroxy-2-[2-(4-nitrophenyl)ethynyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine
SMILESO=[N+]([O-])c1ccc(C#C[C@H]2[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](COCc3ccccc3)N2O)cc1
InChIInChI=1S/C34H32N2O6/c37-35-31(21-18-26-16-19-30(20-17-26)36(38)39)33(41-23-28-12-6-2-7-13-28)34(42-24-29-14-8-3-9-15-29)32(35)25-40-22-27-10-4-1-5-11-27/h1-17,19-20,31-34,37H,22-25H2/t31-,32-,33-,34-/m0/s1
InChIKeyBVDMIMDNZUDXTA-CUPIEXAXSA-N
XLogP5.78
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.64
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 (2S,3S,4S,5S)-1-hydroxy-2-[2-(4-nitrophenyl)ethynyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine?
The IUPAC name of (2S,3S,4S,5S)-1-hydroxy-2-[2-(4-nitrophenyl)ethynyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine (CID 135061844) is (2S,3S,4S,5S)-1-hydroxy-2-[2-(4-nitrophenyl)ethynyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine.
What is the SMILES notation for (2S,3S,4S,5S)-1-hydroxy-2-[2-(4-nitrophenyl)ethynyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine?
The canonical SMILES for (2S,3S,4S,5S)-1-hydroxy-2-[2-(4-nitrophenyl)ethynyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine is O=[N+]([O-])c1ccc(C#C[C@H]2[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](COCc3ccccc3)N2O)cc1.
What is the InChIKey of (2S,3S,4S,5S)-1-hydroxy-2-[2-(4-nitrophenyl)ethynyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine?
The InChIKey is BVDMIMDNZUDXTA-CUPIEXAXSA-N. The full InChI is InChI=1S/C34H32N2O6/c37-35-31(21-18-26-16-19-30(20-17-26)36(38)39)33(41-23-28-12-6-2-7-13-28)34(42-24-29-14-8-3-9-15-29)32(35)25-40-22-27-10-4-1-5-11-27/h1-17,19-20,31-34,37H,22-25H2/t31-,32-,33-,34-/m0/s1.
What are the key properties of (2S,3S,4S,5S)-1-hydroxy-2-[2-(4-nitrophenyl)ethynyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine?
(2S,3S,4S,5S)-1-hydroxy-2-[2-(4-nitrophenyl)ethynyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine has a molecular weight of 564.64 g/mol, XLogP of 5.78, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S)-1-hydroxy-2-[2-(4-nitrophenyl)ethynyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine is sourced from PubChem (CID 135061844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).