N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-[(2S)-1-[(3S,5S)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]propanamide

C25H40N2O4 — CID 168894688

IUPACN-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-[(2S)-1-[(3S,5S)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]propanamide
SMILESCC[C@H](C)C[C@@H](CC(=O)N1CCC[C@H]1CCC(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC
InChIInChI=1S/C25H40N2O4/c1-5-18(2)16-22(31-4)17-24(29)27-15-9-12-21(27)13-14-23(28)26-19(3)25(30)20-10-7-6-8-11-20/h6-8,10-11,18-19,21-22,25,30H,5,9,12-17H2,1-4H3,(H,26,28)/t18-,19+,21-,22-,25+/m0/s1
InChIKeyNPYJYFGQAPFNEU-ILKOOLLKSA-N
MW432.61 g/mol
LogP3.84
Rot. Bonds12

About N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-[(2S)-1-[(3S,5S)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]propanamide

N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-[(2S)-1-[(3S,5S)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]propanamide (PubChem CID 168894688) has the molecular formula C25H40N2O4 and a molecular weight of 432.61 g/mol. Its IUPAC name is N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-[(2S)-1-[(3S,5S)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]propanamide.

Molecular Properties

Compound NameN-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-[(2S)-1-[(3S,5S)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]propanamide
PubChem CID168894688
Molecular FormulaC25H40N2O4
Molecular Weight432.61 g/mol
Exact Mass432.30
IUPAC NameN-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-[(2S)-1-[(3S,5S)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]propanamide
SMILESCC[C@H](C)C[C@@H](CC(=O)N1CCC[C@H]1CCC(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC
InChIInChI=1S/C25H40N2O4/c1-5-18(2)16-22(31-4)17-24(29)27-15-9-12-21(27)13-14-23(28)26-19(3)25(30)20-10-7-6-8-11-20/h6-8,10-11,18-19,21-22,25,30H,5,9,12-17H2,1-4H3,(H,26,28)/t18-,19+,21-,22-,25+/m0/s1
InChIKeyNPYJYFGQAPFNEU-ILKOOLLKSA-N
XLogP3.84
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.61
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-[(2S)-1-[(3S,5S)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]propanamide?
The IUPAC name of N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-[(2S)-1-[(3S,5S)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]propanamide (CID 168894688) is N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-[(2S)-1-[(3S,5S)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]propanamide.
What is the SMILES notation for N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-[(2S)-1-[(3S,5S)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]propanamide?
The canonical SMILES for N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-[(2S)-1-[(3S,5S)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]propanamide is CC[C@H](C)C[C@@H](CC(=O)N1CCC[C@H]1CCC(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC.
What is the InChIKey of N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-[(2S)-1-[(3S,5S)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]propanamide?
The InChIKey is NPYJYFGQAPFNEU-ILKOOLLKSA-N. The full InChI is InChI=1S/C25H40N2O4/c1-5-18(2)16-22(31-4)17-24(29)27-15-9-12-21(27)13-14-23(28)26-19(3)25(30)20-10-7-6-8-11-20/h6-8,10-11,18-19,21-22,25,30H,5,9,12-17H2,1-4H3,(H,26,28)/t18-,19+,21-,22-,25+/m0/s1.
What are the key properties of N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-[(2S)-1-[(3S,5S)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]propanamide?
N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-[(2S)-1-[(3S,5S)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]propanamide has a molecular weight of 432.61 g/mol, XLogP of 3.84, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-[(2S)-1-[(3S,5S)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]propanamide is sourced from PubChem (CID 168894688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).