(2R,3R)-N-[(1S,2R)-1-[6-[(4-cyclodecylphenyl)methoxymethyl]oxan-2-yl]oxy-1-phenylpropan-2-yl]-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanamide

C41H62N2O5 — CID 175618689

IUPAC(2R,3R)-N-[(1S,2R)-1-[6-[(4-cyclodecylphenyl)methoxymethyl]oxan-2-yl]oxy-1-phenylpropan-2-yl]-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanamide
SMILESCO[C@@H]([C@@H]1CCCN1)[C@@H](C)C(=O)N[C@H](C)[C@@H](OC1CCCC(COCc2ccc(C3CCCCCCCCC3)cc2)O1)c1ccccc1
InChIInChI=1S/C41H62N2O5/c1-30(39(45-3)37-21-15-27-42-37)41(44)43-31(2)40(35-18-12-9-13-19-35)48-38-22-14-20-36(47-38)29-46-28-32-23-25-34(26-24-32)33-16-10-7-5-4-6-8-11-17-33/h9,12-13,18-19,23-26,30-31,33,36-40,42H,4-8,10-11,14-17,20-22,27-29H2,1-3H3,(H,43,44)/t30-,31-,36?,37+,38?,39-,40-/m1/s1
InChIKeyFBLYTLIDPIYCJQ-SAEMDTSXSA-N
MW662.96 g/mol
LogP8.37
Rot. Bonds14

About (2R,3R)-N-[(1S,2R)-1-[6-[(4-cyclodecylphenyl)methoxymethyl]oxan-2-yl]oxy-1-phenylpropan-2-yl]-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanamide

(2R,3R)-N-[(1S,2R)-1-[6-[(4-cyclodecylphenyl)methoxymethyl]oxan-2-yl]oxy-1-phenylpropan-2-yl]-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanamide (PubChem CID 175618689) has the molecular formula C41H62N2O5 and a molecular weight of 662.96 g/mol. Its IUPAC name is (2R,3R)-N-[(1S,2R)-1-[6-[(4-cyclodecylphenyl)methoxymethyl]oxan-2-yl]oxy-1-phenylpropan-2-yl]-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanamide.

Molecular Properties

Compound Name(2R,3R)-N-[(1S,2R)-1-[6-[(4-cyclodecylphenyl)methoxymethyl]oxan-2-yl]oxy-1-phenylpropan-2-yl]-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanamide
PubChem CID175618689
Molecular FormulaC41H62N2O5
Molecular Weight662.96 g/mol
Exact Mass662.47
IUPAC Name(2R,3R)-N-[(1S,2R)-1-[6-[(4-cyclodecylphenyl)methoxymethyl]oxan-2-yl]oxy-1-phenylpropan-2-yl]-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanamide
SMILESCO[C@@H]([C@@H]1CCCN1)[C@@H](C)C(=O)N[C@H](C)[C@@H](OC1CCCC(COCc2ccc(C3CCCCCCCCC3)cc2)O1)c1ccccc1
InChIInChI=1S/C41H62N2O5/c1-30(39(45-3)37-21-15-27-42-37)41(44)43-31(2)40(35-18-12-9-13-19-35)48-38-22-14-20-36(47-38)29-46-28-32-23-25-34(26-24-32)33-16-10-7-5-4-6-8-11-17-33/h9,12-13,18-19,23-26,30-31,33,36-40,42H,4-8,10-11,14-17,20-22,27-29H2,1-3H3,(H,43,44)/t30-,31-,36?,37+,38?,39-,40-/m1/s1
InChIKeyFBLYTLIDPIYCJQ-SAEMDTSXSA-N
XLogP8.37
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.96
LogP ≤ 58.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R,3R)-N-[(1S,2R)-1-[6-[(4-cyclodecylphenyl)methoxymethyl]oxan-2-yl]oxy-1-phenylpropan-2-yl]-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-[(1S,2R)-1-[6-[(4-cyclodecylphenyl)methoxymethyl]oxan-2-yl]oxy-1-phenylpropan-2-yl]-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanamide?
The IUPAC name of (2R,3R)-N-[(1S,2R)-1-[6-[(4-cyclodecylphenyl)methoxymethyl]oxan-2-yl]oxy-1-phenylpropan-2-yl]-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanamide (CID 175618689) is (2R,3R)-N-[(1S,2R)-1-[6-[(4-cyclodecylphenyl)methoxymethyl]oxan-2-yl]oxy-1-phenylpropan-2-yl]-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanamide.
What is the SMILES notation for (2R,3R)-N-[(1S,2R)-1-[6-[(4-cyclodecylphenyl)methoxymethyl]oxan-2-yl]oxy-1-phenylpropan-2-yl]-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanamide?
The canonical SMILES for (2R,3R)-N-[(1S,2R)-1-[6-[(4-cyclodecylphenyl)methoxymethyl]oxan-2-yl]oxy-1-phenylpropan-2-yl]-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanamide is CO[C@@H]([C@@H]1CCCN1)[C@@H](C)C(=O)N[C@H](C)[C@@H](OC1CCCC(COCc2ccc(C3CCCCCCCCC3)cc2)O1)c1ccccc1.
What is the InChIKey of (2R,3R)-N-[(1S,2R)-1-[6-[(4-cyclodecylphenyl)methoxymethyl]oxan-2-yl]oxy-1-phenylpropan-2-yl]-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanamide?
The InChIKey is FBLYTLIDPIYCJQ-SAEMDTSXSA-N. The full InChI is InChI=1S/C41H62N2O5/c1-30(39(45-3)37-21-15-27-42-37)41(44)43-31(2)40(35-18-12-9-13-19-35)48-38-22-14-20-36(47-38)29-46-28-32-23-25-34(26-24-32)33-16-10-7-5-4-6-8-11-17-33/h9,12-13,18-19,23-26,30-31,33,36-40,42H,4-8,10-11,14-17,20-22,27-29H2,1-3H3,(H,43,44)/t30-,31-,36?,37+,38?,39-,40-/m1/s1.
What are the key properties of (2R,3R)-N-[(1S,2R)-1-[6-[(4-cyclodecylphenyl)methoxymethyl]oxan-2-yl]oxy-1-phenylpropan-2-yl]-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanamide?
(2R,3R)-N-[(1S,2R)-1-[6-[(4-cyclodecylphenyl)methoxymethyl]oxan-2-yl]oxy-1-phenylpropan-2-yl]-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanamide has a molecular weight of 662.96 g/mol, XLogP of 8.37, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-[(1S,2R)-1-[6-[(4-cyclodecylphenyl)methoxymethyl]oxan-2-yl]oxy-1-phenylpropan-2-yl]-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanamide is sourced from PubChem (CID 175618689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).