(2S)-N-benzhydryl-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]propanamide

C24H27N2OS+ — CID 11944114

IUPAC(2S)-N-benzhydryl-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]propanamide
SMILESC[C@@H](C(=O)NC(c1ccccc1)c1ccccc1)[NH+]1CCC[C@@H]1c1cccs1
InChIInChI=1S/C24H26N2OS/c1-18(26-16-8-14-21(26)22-15-9-17-28-22)24(27)25-23(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-7,9-13,15,17-18,21,23H,8,14,16H2,1H3,(H,25,27)/p+1/t18-,21+/m0/s1
InChIKeyYVIXBJHWCKLZMV-GHTZIAJQSA-O
MW391.56 g/mol
LogP3.76
Rot. Bonds6

About (2S)-N-benzhydryl-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]propanamide

(2S)-N-benzhydryl-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]propanamide (PubChem CID 11944114) has the molecular formula C24H27N2OS+ and a molecular weight of 391.56 g/mol. Its IUPAC name is (2S)-N-benzhydryl-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-benzhydryl-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]propanamide
PubChem CID11944114
Molecular FormulaC24H27N2OS+
Molecular Weight391.56 g/mol
Exact Mass391.18
IUPAC Name(2S)-N-benzhydryl-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]propanamide
SMILESC[C@@H](C(=O)NC(c1ccccc1)c1ccccc1)[NH+]1CCC[C@@H]1c1cccs1
InChIInChI=1S/C24H26N2OS/c1-18(26-16-8-14-21(26)22-15-9-17-28-22)24(27)25-23(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-7,9-13,15,17-18,21,23H,8,14,16H2,1H3,(H,25,27)/p+1/t18-,21+/m0/s1
InChIKeyYVIXBJHWCKLZMV-GHTZIAJQSA-O
XLogP3.76
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-N-benzhydryl-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-ium-1-yl]propanamide
CID 11935287
N-[(R)-phenyl(thiophen-2-yl)methyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
CID 11929318
(2R)-N-benzhydryl-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]propanamide
CID 11944117
(2S)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]propanamide
CID 11944184
ethyl (3R)-1-[(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
CID 8532130
N-[(R)-(4-methoxyphenyl)-phenylmethyl]-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetamide
CID 8709609
N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
CID 11944178
N-(2-methylsulfanylphenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
CID 9446614
(2S)-N-benzhydryl-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9321906
N-benzhydryl-2-(4-hydroxypiperidin-1-yl)propanamide
CID 51167538
1-benzhydryl-3-[2-(4-thiophen-2-ylpiperidin-1-yl)ethyl]urea
CID 90522912
N-(2-phenylethyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]acetamide
CID 9317430

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzhydryl-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]propanamide?
The IUPAC name of (2S)-N-benzhydryl-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]propanamide (CID 11944114) is (2S)-N-benzhydryl-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]propanamide.
What is the SMILES notation for (2S)-N-benzhydryl-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]propanamide?
The canonical SMILES for (2S)-N-benzhydryl-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]propanamide is C[C@@H](C(=O)NC(c1ccccc1)c1ccccc1)[NH+]1CCC[C@@H]1c1cccs1.
What is the InChIKey of (2S)-N-benzhydryl-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]propanamide?
The InChIKey is YVIXBJHWCKLZMV-GHTZIAJQSA-O. The full InChI is InChI=1S/C24H26N2OS/c1-18(26-16-8-14-21(26)22-15-9-17-28-22)24(27)25-23(19-10-4-2-5-11-19)20-12-6-3-7-13-20/h2-7,9-13,15,17-18,21,23H,8,14,16H2,1H3,(H,25,27)/p+1/t18-,21+/m0/s1.
What are the key properties of (2S)-N-benzhydryl-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]propanamide?
(2S)-N-benzhydryl-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]propanamide has a molecular weight of 391.56 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzhydryl-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]propanamide is sourced from PubChem (CID 11944114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).