2-[(2S)-2-methyl-3-phenylmethoxypropyl]-4-phenylheptanamide;[(2S)-pyrrolidin-2-yl]methanol

C29H44N2O3 — CID 67717524

IUPAC2-[(2S)-2-methyl-3-phenylmethoxypropyl]-4-phenylheptanamide;[(2S)-pyrrolidin-2-yl]methanol
SMILESCCCC(CC(C[C@H](C)COCc1ccccc1)C(N)=O)c1ccccc1.OC[C@@H]1CCCN1
InChIInChI=1S/C24H33NO2.C5H11NO/c1-3-10-22(21-13-8-5-9-14-21)16-23(24(25)26)15-19(2)17-27-18-20-11-6-4-7-12-20;7-4-5-2-1-3-6-5/h4-9,11-14,19,22-23H,3,10,15-18H2,1-2H3,(H2,25,26);5-7H,1-4H2/t19-,22?,23?;5-/m00/s1
InChIKeyZUNCTADBGXAETN-SBDFUSLTSA-N
MW468.68 g/mol
LogP5.04
Rot. Bonds13

About 2-[(2S)-2-methyl-3-phenylmethoxypropyl]-4-phenylheptanamide;[(2S)-pyrrolidin-2-yl]methanol

2-[(2S)-2-methyl-3-phenylmethoxypropyl]-4-phenylheptanamide;[(2S)-pyrrolidin-2-yl]methanol (PubChem CID 67717524) has the molecular formula C29H44N2O3 and a molecular weight of 468.68 g/mol. Its IUPAC name is 2-[(2S)-2-methyl-3-phenylmethoxypropyl]-4-phenylheptanamide;[(2S)-pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name2-[(2S)-2-methyl-3-phenylmethoxypropyl]-4-phenylheptanamide;[(2S)-pyrrolidin-2-yl]methanol
PubChem CID67717524
Molecular FormulaC29H44N2O3
Molecular Weight468.68 g/mol
Exact Mass468.34
IUPAC Name2-[(2S)-2-methyl-3-phenylmethoxypropyl]-4-phenylheptanamide;[(2S)-pyrrolidin-2-yl]methanol
SMILESCCCC(CC(C[C@H](C)COCc1ccccc1)C(N)=O)c1ccccc1.OC[C@@H]1CCCN1
InChIInChI=1S/C24H33NO2.C5H11NO/c1-3-10-22(21-13-8-5-9-14-21)16-23(24(25)26)15-19(2)17-27-18-20-11-6-4-7-12-20;7-4-5-2-1-3-6-5/h4-9,11-14,19,22-23H,3,10,15-18H2,1-2H3,(H2,25,26);5-7H,1-4H2/t19-,22?,23?;5-/m00/s1
InChIKeyZUNCTADBGXAETN-SBDFUSLTSA-N
XLogP5.04
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.68
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-methyl-3-phenylmethoxypropyl]-4-phenylheptanamide;[(2S)-pyrrolidin-2-yl]methanol?
The IUPAC name of 2-[(2S)-2-methyl-3-phenylmethoxypropyl]-4-phenylheptanamide;[(2S)-pyrrolidin-2-yl]methanol (CID 67717524) is 2-[(2S)-2-methyl-3-phenylmethoxypropyl]-4-phenylheptanamide;[(2S)-pyrrolidin-2-yl]methanol.
What is the SMILES notation for 2-[(2S)-2-methyl-3-phenylmethoxypropyl]-4-phenylheptanamide;[(2S)-pyrrolidin-2-yl]methanol?
The canonical SMILES for 2-[(2S)-2-methyl-3-phenylmethoxypropyl]-4-phenylheptanamide;[(2S)-pyrrolidin-2-yl]methanol is CCCC(CC(C[C@H](C)COCc1ccccc1)C(N)=O)c1ccccc1.OC[C@@H]1CCCN1.
What is the InChIKey of 2-[(2S)-2-methyl-3-phenylmethoxypropyl]-4-phenylheptanamide;[(2S)-pyrrolidin-2-yl]methanol?
The InChIKey is ZUNCTADBGXAETN-SBDFUSLTSA-N. The full InChI is InChI=1S/C24H33NO2.C5H11NO/c1-3-10-22(21-13-8-5-9-14-21)16-23(24(25)26)15-19(2)17-27-18-20-11-6-4-7-12-20;7-4-5-2-1-3-6-5/h4-9,11-14,19,22-23H,3,10,15-18H2,1-2H3,(H2,25,26);5-7H,1-4H2/t19-,22?,23?;5-/m00/s1.
What are the key properties of 2-[(2S)-2-methyl-3-phenylmethoxypropyl]-4-phenylheptanamide;[(2S)-pyrrolidin-2-yl]methanol?
2-[(2S)-2-methyl-3-phenylmethoxypropyl]-4-phenylheptanamide;[(2S)-pyrrolidin-2-yl]methanol has a molecular weight of 468.68 g/mol, XLogP of 5.04, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-methyl-3-phenylmethoxypropyl]-4-phenylheptanamide;[(2S)-pyrrolidin-2-yl]methanol is sourced from PubChem (CID 67717524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).