(2S)-N-[(3S,4R)-3-benzylsulfanyl-1-phenyloctan-4-yl]-2-(methoxymethyl)pyrrolidin-1-amine

C27H40N2OS — CID 11247681

IUPAC(2S)-N-[(3S,4R)-3-benzylsulfanyl-1-phenyloctan-4-yl]-2-(methoxymethyl)pyrrolidin-1-amine
SMILESCCCC[C@@H](NN1CCC[C@H]1COC)[C@H](CCc1ccccc1)SCc1ccccc1
InChIInChI=1S/C27H40N2OS/c1-3-4-17-26(28-29-20-11-16-25(29)21-30-2)27(19-18-23-12-7-5-8-13-23)31-22-24-14-9-6-10-15-24/h5-10,12-15,25-28H,3-4,11,16-22H2,1-2H3/t25-,26+,27-/m0/s1
InChIKeyWHMJZWHCUAWINM-VJGNERBWSA-N
MW440.70 g/mol
LogP6.10
Rot. Bonds14

About (2S)-N-[(3S,4R)-3-benzylsulfanyl-1-phenyloctan-4-yl]-2-(methoxymethyl)pyrrolidin-1-amine

(2S)-N-[(3S,4R)-3-benzylsulfanyl-1-phenyloctan-4-yl]-2-(methoxymethyl)pyrrolidin-1-amine (PubChem CID 11247681) has the molecular formula C27H40N2OS and a molecular weight of 440.70 g/mol. Its IUPAC name is (2S)-N-[(3S,4R)-3-benzylsulfanyl-1-phenyloctan-4-yl]-2-(methoxymethyl)pyrrolidin-1-amine.

Molecular Properties

Compound Name(2S)-N-[(3S,4R)-3-benzylsulfanyl-1-phenyloctan-4-yl]-2-(methoxymethyl)pyrrolidin-1-amine
PubChem CID11247681
Molecular FormulaC27H40N2OS
Molecular Weight440.70 g/mol
Exact Mass440.29
IUPAC Name(2S)-N-[(3S,4R)-3-benzylsulfanyl-1-phenyloctan-4-yl]-2-(methoxymethyl)pyrrolidin-1-amine
SMILESCCCC[C@@H](NN1CCC[C@H]1COC)[C@H](CCc1ccccc1)SCc1ccccc1
InChIInChI=1S/C27H40N2OS/c1-3-4-17-26(28-29-20-11-16-25(29)21-30-2)27(19-18-23-12-7-5-8-13-23)31-22-24-14-9-6-10-15-24/h5-10,12-15,25-28H,3-4,11,16-22H2,1-2H3/t25-,26+,27-/m0/s1
InChIKeyWHMJZWHCUAWINM-VJGNERBWSA-N
XLogP6.10
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.70
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[(3S,4R)-3-benzylsulfanyl-1-phenyloctan-4-yl]-2-(methoxymethyl)pyrrolidin-1-amine with MolForge

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Related Compounds

(2S)-N-[(2S,3R)-2-benzylsulfanyl-1-phenylheptan-3-yl]-2-(methoxymethyl)pyrrolidin-1-amine
CID 11235668
(2S)-N-[(3S,4R)-3-benzylsulfanyl-2-methyloctan-4-yl]-2-(methoxymethyl)pyrrolidin-1-amine
CID 11153167
(2S)-2-(methoxymethyl)-N-[(3R)-4-methyl-1-phenylpentan-3-yl]pyrrolidin-1-amine
CID 135001015
(2S)-2-(methoxymethyl)-N-[(2R)-4-phenylbutan-2-yl]pyrrolidin-1-amine
CID 135000070
(2S)-N-[(1R)-1,3-diphenylpropyl]-2-(methoxymethyl)pyrrolidin-1-amine
CID 134924028
methyl N-[(3S,4R)-3-benzylsulfanyl-1-phenyloctan-4-yl]carbamate
CID 11246138
CID 10875591
CID 10875591
2-(methoxymethyl)-N-phenylpyrrolidin-1-amine
CID 91183641
(E,2S)-2-benzylsulfanyl-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]propan-1-imine
CID 177438827
1-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-phenylthiourea
CID 135042441
CID 10925908
CID 10925908
(E,2S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenylmethoxypropan-1-imine
CID 10956776

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S,4R)-3-benzylsulfanyl-1-phenyloctan-4-yl]-2-(methoxymethyl)pyrrolidin-1-amine?
The IUPAC name of (2S)-N-[(3S,4R)-3-benzylsulfanyl-1-phenyloctan-4-yl]-2-(methoxymethyl)pyrrolidin-1-amine (CID 11247681) is (2S)-N-[(3S,4R)-3-benzylsulfanyl-1-phenyloctan-4-yl]-2-(methoxymethyl)pyrrolidin-1-amine.
What is the SMILES notation for (2S)-N-[(3S,4R)-3-benzylsulfanyl-1-phenyloctan-4-yl]-2-(methoxymethyl)pyrrolidin-1-amine?
The canonical SMILES for (2S)-N-[(3S,4R)-3-benzylsulfanyl-1-phenyloctan-4-yl]-2-(methoxymethyl)pyrrolidin-1-amine is CCCC[C@@H](NN1CCC[C@H]1COC)[C@H](CCc1ccccc1)SCc1ccccc1.
What is the InChIKey of (2S)-N-[(3S,4R)-3-benzylsulfanyl-1-phenyloctan-4-yl]-2-(methoxymethyl)pyrrolidin-1-amine?
The InChIKey is WHMJZWHCUAWINM-VJGNERBWSA-N. The full InChI is InChI=1S/C27H40N2OS/c1-3-4-17-26(28-29-20-11-16-25(29)21-30-2)27(19-18-23-12-7-5-8-13-23)31-22-24-14-9-6-10-15-24/h5-10,12-15,25-28H,3-4,11,16-22H2,1-2H3/t25-,26+,27-/m0/s1.
What are the key properties of (2S)-N-[(3S,4R)-3-benzylsulfanyl-1-phenyloctan-4-yl]-2-(methoxymethyl)pyrrolidin-1-amine?
(2S)-N-[(3S,4R)-3-benzylsulfanyl-1-phenyloctan-4-yl]-2-(methoxymethyl)pyrrolidin-1-amine has a molecular weight of 440.70 g/mol, XLogP of 6.10, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S,4R)-3-benzylsulfanyl-1-phenyloctan-4-yl]-2-(methoxymethyl)pyrrolidin-1-amine is sourced from PubChem (CID 11247681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).