2-[[4-[[4-(cyclohexylmethyl)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

C33H46N2O4S — CID 20623423

IUPAC2-[[4-[[4-(cyclohexylmethyl)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCOCC1CC(CC2CCCCC2)CN1Cc1ccc(C(=O)NC(CCSC)C(=O)O)c(-c2ccccc2C)c1
InChIInChI=1S/C33H46N2O4S/c1-23-9-7-8-12-28(23)30-19-25(13-14-29(30)32(36)34-31(33(37)38)15-16-40-3)20-35-21-26(18-27(35)22-39-2)17-24-10-5-4-6-11-24/h7-9,12-14,19,24,26-27,31H,4-6,10-11,15-18,20-22H2,1-3H3,(H,34,36)(H,37,38)
InChIKeyXRCRRTDXWCJMOP-UHFFFAOYSA-N
MW566.81 g/mol
LogP6.41
Rot. Bonds13

About 2-[[4-[[4-(cyclohexylmethyl)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

2-[[4-[[4-(cyclohexylmethyl)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 20623423) has the molecular formula C33H46N2O4S and a molecular weight of 566.81 g/mol. Its IUPAC name is 2-[[4-[[4-(cyclohexylmethyl)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[4-[[4-(cyclohexylmethyl)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID20623423
Molecular FormulaC33H46N2O4S
Molecular Weight566.81 g/mol
Exact Mass566.32
IUPAC Name2-[[4-[[4-(cyclohexylmethyl)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCOCC1CC(CC2CCCCC2)CN1Cc1ccc(C(=O)NC(CCSC)C(=O)O)c(-c2ccccc2C)c1
InChIInChI=1S/C33H46N2O4S/c1-23-9-7-8-12-28(23)30-19-25(13-14-29(30)32(36)34-31(33(37)38)15-16-40-3)20-35-21-26(18-27(35)22-39-2)17-24-10-5-4-6-11-24/h7-9,12-14,19,24,26-27,31H,4-6,10-11,15-18,20-22H2,1-3H3,(H,34,36)(H,37,38)
InChIKeyXRCRRTDXWCJMOP-UHFFFAOYSA-N
XLogP6.41
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.81
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[4-[[(2S,4S)-4-(cyclohexylmethoxy)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59926835
(2S)-2-[[4-[[(2R,4S)-2-(cyclohexyloxymethyl)-4-ethylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949419
2-[[4-[[3-(cyclohexylmethoxy)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001436
methyl 2-[[4-[[4-(cyclohexylmethoxy)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20649152
(2S)-2-[[4-[[(2S)-2-(cyclohexylmethoxymethyl)-4-methylsulfanylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949605
(2S)-2-[[4-[[(2R)-2-(methoxymethyl)-4-phenoxypyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59948681
2-[[4-[[2-(cyclohexylmethoxymethyl)-4-methylsulfonylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20623314
2-[[4-[[4-benzylsulfanyl-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20623411
2-[[4-[[2-(cyclohexyloxymethyl)-4-methylsulfanylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20623285
2-[[4-[[2-(cyclohexylmethoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001393
(2S)-2-[[4-[[(2R,5S)-2-(cyclohexylmethyl)-5-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949331
(2S)-2-[[4-[[(2R)-4-methoxy-2-(phenoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949059

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-(cyclohexylmethyl)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[4-[[4-(cyclohexylmethyl)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 20623423) is 2-[[4-[[4-(cyclohexylmethyl)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[4-[[4-(cyclohexylmethyl)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[4-[[4-(cyclohexylmethyl)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is COCC1CC(CC2CCCCC2)CN1Cc1ccc(C(=O)NC(CCSC)C(=O)O)c(-c2ccccc2C)c1.
What is the InChIKey of 2-[[4-[[4-(cyclohexylmethyl)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is XRCRRTDXWCJMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N2O4S/c1-23-9-7-8-12-28(23)30-19-25(13-14-29(30)32(36)34-31(33(37)38)15-16-40-3)20-35-21-26(18-27(35)22-39-2)17-24-10-5-4-6-11-24/h7-9,12-14,19,24,26-27,31H,4-6,10-11,15-18,20-22H2,1-3H3,(H,34,36)(H,37,38).
What are the key properties of 2-[[4-[[4-(cyclohexylmethyl)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[4-[[4-(cyclohexylmethyl)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 566.81 g/mol, XLogP of 6.41, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-(cyclohexylmethyl)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 20623423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).