(2R,3R)-N-[(1S,2R)-1-(4-hexan-3-ylphenyl)-1-hydroxypropan-2-yl]-3-methoxy-3-[(2S)-1-[(3S)-3-methoxybutanoyl]pyrrolidin-2-yl]-2-methylpropanamide

C29H48N2O5 — CID 134482547

IUPAC(2R,3R)-N-[(1S,2R)-1-(4-hexan-3-ylphenyl)-1-hydroxypropan-2-yl]-3-methoxy-3-[(2S)-1-[(3S)-3-methoxybutanoyl]pyrrolidin-2-yl]-2-methylpropanamide
SMILESCCCC(CC)c1ccc([C@H](O)[C@@H](C)NC(=O)[C@H](C)[C@@H](OC)[C@@H]2CCCN2C(=O)C[C@H](C)OC)cc1
InChIInChI=1S/C29H48N2O5/c1-8-11-22(9-2)23-13-15-24(16-14-23)27(33)21(5)30-29(34)20(4)28(36-7)25-12-10-17-31(25)26(32)18-19(3)35-6/h13-16,19-22,25,27-28,33H,8-12,17-18H2,1-7H3,(H,30,34)/t19-,20+,21+,22?,25-,27+,28+/m0/s1
InChIKeyOOJAOFGOHZJLHS-WFXZIHRPSA-N
MW504.71 g/mol
LogP4.59
Rot. Bonds14

About (2R,3R)-N-[(1S,2R)-1-(4-hexan-3-ylphenyl)-1-hydroxypropan-2-yl]-3-methoxy-3-[(2S)-1-[(3S)-3-methoxybutanoyl]pyrrolidin-2-yl]-2-methylpropanamide

(2R,3R)-N-[(1S,2R)-1-(4-hexan-3-ylphenyl)-1-hydroxypropan-2-yl]-3-methoxy-3-[(2S)-1-[(3S)-3-methoxybutanoyl]pyrrolidin-2-yl]-2-methylpropanamide (PubChem CID 134482547) has the molecular formula C29H48N2O5 and a molecular weight of 504.71 g/mol. Its IUPAC name is (2R,3R)-N-[(1S,2R)-1-(4-hexan-3-ylphenyl)-1-hydroxypropan-2-yl]-3-methoxy-3-[(2S)-1-[(3S)-3-methoxybutanoyl]pyrrolidin-2-yl]-2-methylpropanamide.

Molecular Properties

Compound Name(2R,3R)-N-[(1S,2R)-1-(4-hexan-3-ylphenyl)-1-hydroxypropan-2-yl]-3-methoxy-3-[(2S)-1-[(3S)-3-methoxybutanoyl]pyrrolidin-2-yl]-2-methylpropanamide
PubChem CID134482547
Molecular FormulaC29H48N2O5
Molecular Weight504.71 g/mol
Exact Mass504.36
IUPAC Name(2R,3R)-N-[(1S,2R)-1-(4-hexan-3-ylphenyl)-1-hydroxypropan-2-yl]-3-methoxy-3-[(2S)-1-[(3S)-3-methoxybutanoyl]pyrrolidin-2-yl]-2-methylpropanamide
SMILESCCCC(CC)c1ccc([C@H](O)[C@@H](C)NC(=O)[C@H](C)[C@@H](OC)[C@@H]2CCCN2C(=O)C[C@H](C)OC)cc1
InChIInChI=1S/C29H48N2O5/c1-8-11-22(9-2)23-13-15-24(16-14-23)27(33)21(5)30-29(34)20(4)28(36-7)25-12-10-17-31(25)26(32)18-19(3)35-6/h13-16,19-22,25,27-28,33H,8-12,17-18H2,1-7H3,(H,30,34)/t19-,20+,21+,22?,25-,27+,28+/m0/s1
InChIKeyOOJAOFGOHZJLHS-WFXZIHRPSA-N
XLogP4.59
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.71
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R,3R)-N-[(1S,2R)-1-(4-hexan-3-ylphenyl)-1-hydroxypropan-2-yl]-3-methoxy-3-[(2S)-1-[(3S)-3-methoxybutanoyl]pyrrolidin-2-yl]-2-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-[(1S,2R)-1-(4-hexan-3-ylphenyl)-1-hydroxypropan-2-yl]-3-methoxy-3-[(2S)-1-[(3S)-3-methoxybutanoyl]pyrrolidin-2-yl]-2-methylpropanamide?
The IUPAC name of (2R,3R)-N-[(1S,2R)-1-(4-hexan-3-ylphenyl)-1-hydroxypropan-2-yl]-3-methoxy-3-[(2S)-1-[(3S)-3-methoxybutanoyl]pyrrolidin-2-yl]-2-methylpropanamide (CID 134482547) is (2R,3R)-N-[(1S,2R)-1-(4-hexan-3-ylphenyl)-1-hydroxypropan-2-yl]-3-methoxy-3-[(2S)-1-[(3S)-3-methoxybutanoyl]pyrrolidin-2-yl]-2-methylpropanamide.
What is the SMILES notation for (2R,3R)-N-[(1S,2R)-1-(4-hexan-3-ylphenyl)-1-hydroxypropan-2-yl]-3-methoxy-3-[(2S)-1-[(3S)-3-methoxybutanoyl]pyrrolidin-2-yl]-2-methylpropanamide?
The canonical SMILES for (2R,3R)-N-[(1S,2R)-1-(4-hexan-3-ylphenyl)-1-hydroxypropan-2-yl]-3-methoxy-3-[(2S)-1-[(3S)-3-methoxybutanoyl]pyrrolidin-2-yl]-2-methylpropanamide is CCCC(CC)c1ccc([C@H](O)[C@@H](C)NC(=O)[C@H](C)[C@@H](OC)[C@@H]2CCCN2C(=O)C[C@H](C)OC)cc1.
What is the InChIKey of (2R,3R)-N-[(1S,2R)-1-(4-hexan-3-ylphenyl)-1-hydroxypropan-2-yl]-3-methoxy-3-[(2S)-1-[(3S)-3-methoxybutanoyl]pyrrolidin-2-yl]-2-methylpropanamide?
The InChIKey is OOJAOFGOHZJLHS-WFXZIHRPSA-N. The full InChI is InChI=1S/C29H48N2O5/c1-8-11-22(9-2)23-13-15-24(16-14-23)27(33)21(5)30-29(34)20(4)28(36-7)25-12-10-17-31(25)26(32)18-19(3)35-6/h13-16,19-22,25,27-28,33H,8-12,17-18H2,1-7H3,(H,30,34)/t19-,20+,21+,22?,25-,27+,28+/m0/s1.
What are the key properties of (2R,3R)-N-[(1S,2R)-1-(4-hexan-3-ylphenyl)-1-hydroxypropan-2-yl]-3-methoxy-3-[(2S)-1-[(3S)-3-methoxybutanoyl]pyrrolidin-2-yl]-2-methylpropanamide?
(2R,3R)-N-[(1S,2R)-1-(4-hexan-3-ylphenyl)-1-hydroxypropan-2-yl]-3-methoxy-3-[(2S)-1-[(3S)-3-methoxybutanoyl]pyrrolidin-2-yl]-2-methylpropanamide has a molecular weight of 504.71 g/mol, XLogP of 4.59, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-[(1S,2R)-1-(4-hexan-3-ylphenyl)-1-hydroxypropan-2-yl]-3-methoxy-3-[(2S)-1-[(3S)-3-methoxybutanoyl]pyrrolidin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 134482547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).