(2S,4R)-N-[1-[7-hydroxy-2-(4-methoxyphenyl)-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-2-trityloxypropyl]-1-methyl-4-propylpyrrolidine-2-carboxamide

C45H54N2O7S — CID 117066237

IUPAC(2S,4R)-N-[1-[7-hydroxy-2-(4-methoxyphenyl)-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-2-trityloxypropyl]-1-methyl-4-propylpyrrolidine-2-carboxamide
SMILESCCC[C@@H]1C[C@@H](C(=O)NC(C(C)OC(c2ccccc2)(c2ccccc2)c2ccccc2)C2OC(SC)C(O)C3OC(c4ccc(OC)cc4)OC32)N(C)C1
InChIInChI=1S/C45H54N2O7S/c1-6-16-30-27-36(47(3)28-30)42(49)46-37(39-41-40(38(48)44(53-39)55-5)51-43(52-41)31-23-25-35(50-4)26-24-31)29(2)54-45(32-17-10-7-11-18-32,33-19-12-8-13-20-33)34-21-14-9-15-22-34/h7-15,17-26,29-30,36-41,43-44,48H,6,16,27-28H2,1-5H3,(H,46,49)/t29?,30-,36+,37?,38?,39?,40?,41?,43?,44?/m1/s1
InChIKeyZXIDTTGVCKUJNE-AMSXNGOZSA-N
MW767.00 g/mol
LogP6.93
Rot. Bonds14

About (2S,4R)-N-[1-[7-hydroxy-2-(4-methoxyphenyl)-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-2-trityloxypropyl]-1-methyl-4-propylpyrrolidine-2-carboxamide

(2S,4R)-N-[1-[7-hydroxy-2-(4-methoxyphenyl)-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-2-trityloxypropyl]-1-methyl-4-propylpyrrolidine-2-carboxamide (PubChem CID 117066237) has the molecular formula C45H54N2O7S and a molecular weight of 767.00 g/mol. Its IUPAC name is (2S,4R)-N-[1-[7-hydroxy-2-(4-methoxyphenyl)-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-2-trityloxypropyl]-1-methyl-4-propylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[1-[7-hydroxy-2-(4-methoxyphenyl)-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-2-trityloxypropyl]-1-methyl-4-propylpyrrolidine-2-carboxamide
PubChem CID117066237
Molecular FormulaC45H54N2O7S
Molecular Weight767.00 g/mol
Exact Mass766.37
IUPAC Name(2S,4R)-N-[1-[7-hydroxy-2-(4-methoxyphenyl)-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-2-trityloxypropyl]-1-methyl-4-propylpyrrolidine-2-carboxamide
SMILESCCC[C@@H]1C[C@@H](C(=O)NC(C(C)OC(c2ccccc2)(c2ccccc2)c2ccccc2)C2OC(SC)C(O)C3OC(c4ccc(OC)cc4)OC32)N(C)C1
InChIInChI=1S/C45H54N2O7S/c1-6-16-30-27-36(47(3)28-30)42(49)46-37(39-41-40(38(48)44(53-39)55-5)51-43(52-41)31-23-25-35(50-4)26-24-31)29(2)54-45(32-17-10-7-11-18-32,33-19-12-8-13-20-33)34-21-14-9-15-22-34/h7-15,17-26,29-30,36-41,43-44,48H,6,16,27-28H2,1-5H3,(H,46,49)/t29?,30-,36+,37?,38?,39?,40?,41?,43?,44?/m1/s1
InChIKeyZXIDTTGVCKUJNE-AMSXNGOZSA-N
XLogP6.93
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.00
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (2S,4R)-N-[1-[7-hydroxy-2-(4-methoxyphenyl)-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-2-trityloxypropyl]-1-methyl-4-propylpyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[1-[7-hydroxy-2-(4-methoxyphenyl)-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-2-trityloxypropyl]-1-methyl-4-propylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[1-[7-hydroxy-2-(4-methoxyphenyl)-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-2-trityloxypropyl]-1-methyl-4-propylpyrrolidine-2-carboxamide (CID 117066237) is (2S,4R)-N-[1-[7-hydroxy-2-(4-methoxyphenyl)-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-2-trityloxypropyl]-1-methyl-4-propylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[1-[7-hydroxy-2-(4-methoxyphenyl)-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-2-trityloxypropyl]-1-methyl-4-propylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[1-[7-hydroxy-2-(4-methoxyphenyl)-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-2-trityloxypropyl]-1-methyl-4-propylpyrrolidine-2-carboxamide is CCC[C@@H]1C[C@@H](C(=O)NC(C(C)OC(c2ccccc2)(c2ccccc2)c2ccccc2)C2OC(SC)C(O)C3OC(c4ccc(OC)cc4)OC32)N(C)C1.
What is the InChIKey of (2S,4R)-N-[1-[7-hydroxy-2-(4-methoxyphenyl)-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-2-trityloxypropyl]-1-methyl-4-propylpyrrolidine-2-carboxamide?
The InChIKey is ZXIDTTGVCKUJNE-AMSXNGOZSA-N. The full InChI is InChI=1S/C45H54N2O7S/c1-6-16-30-27-36(47(3)28-30)42(49)46-37(39-41-40(38(48)44(53-39)55-5)51-43(52-41)31-23-25-35(50-4)26-24-31)29(2)54-45(32-17-10-7-11-18-32,33-19-12-8-13-20-33)34-21-14-9-15-22-34/h7-15,17-26,29-30,36-41,43-44,48H,6,16,27-28H2,1-5H3,(H,46,49)/t29?,30-,36+,37?,38?,39?,40?,41?,43?,44?/m1/s1.
What are the key properties of (2S,4R)-N-[1-[7-hydroxy-2-(4-methoxyphenyl)-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-2-trityloxypropyl]-1-methyl-4-propylpyrrolidine-2-carboxamide?
(2S,4R)-N-[1-[7-hydroxy-2-(4-methoxyphenyl)-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-2-trityloxypropyl]-1-methyl-4-propylpyrrolidine-2-carboxamide has a molecular weight of 767.00 g/mol, XLogP of 6.93, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[1-[7-hydroxy-2-(4-methoxyphenyl)-6-methylsulfanyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-2-trityloxypropyl]-1-methyl-4-propylpyrrolidine-2-carboxamide is sourced from PubChem (CID 117066237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).