2-[[4-[[2-(cyclohexyloxymethyl)-4-ethylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid

C33H46N2O6S — CID 20623282

IUPAC2-[[4-[[2-(cyclohexyloxymethyl)-4-ethylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
SMILESCCC1CC(COC2CCCCC2)N(Cc2ccc(C(=O)NC(CCS(C)(=O)=O)C(=O)O)c(-c3ccccc3C)c2)C1
InChIInChI=1S/C33H46N2O6S/c1-4-24-18-26(22-41-27-11-6-5-7-12-27)35(20-24)21-25-14-15-29(30(19-25)28-13-9-8-10-23(28)2)32(36)34-31(33(37)38)16-17-42(3,39)40/h8-10,13-15,19,24,26-27,31H,4-7,11-12,16-18,20-22H2,1-3H3,(H,34,36)(H,37,38)
InChIKeyPUUNHUWNXFGRKT-UHFFFAOYSA-N
MW598.81 g/mol
LogP5.23
Rot. Bonds13

About 2-[[4-[[2-(cyclohexyloxymethyl)-4-ethylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid

2-[[4-[[2-(cyclohexyloxymethyl)-4-ethylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid (PubChem CID 20623282) has the molecular formula C33H46N2O6S and a molecular weight of 598.81 g/mol. Its IUPAC name is 2-[[4-[[2-(cyclohexyloxymethyl)-4-ethylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-[[4-[[2-(cyclohexyloxymethyl)-4-ethylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
PubChem CID20623282
Molecular FormulaC33H46N2O6S
Molecular Weight598.81 g/mol
Exact Mass598.31
IUPAC Name2-[[4-[[2-(cyclohexyloxymethyl)-4-ethylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
SMILESCCC1CC(COC2CCCCC2)N(Cc2ccc(C(=O)NC(CCS(C)(=O)=O)C(=O)O)c(-c3ccccc3C)c2)C1
InChIInChI=1S/C33H46N2O6S/c1-4-24-18-26(22-41-27-11-6-5-7-12-27)35(20-24)21-25-14-15-29(30(19-25)28-13-9-8-10-23(28)2)32(36)34-31(33(37)38)16-17-42(3,39)40/h8-10,13-15,19,24,26-27,31H,4-7,11-12,16-18,20-22H2,1-3H3,(H,34,36)(H,37,38)
InChIKeyPUUNHUWNXFGRKT-UHFFFAOYSA-N
XLogP5.23
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.81
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[4-[[(2R,4S)-2-(cyclohexyloxymethyl)-4-ethylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949419
(2S)-2-[[4-[[(2S,4R)-4-benzyl-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 59948411
(2S)-2-[[4-[[(2R,4R)-4-(cyclohexylmethylsulfonyl)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 59926528
(2S)-2-[[4-[[(2R,4R)-4-(cyclohexylmethylsulfanyl)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 59926736
2-[[4-[[2-(cyclohexyloxymethyl)-4-methylsulfanylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20623285
(2S)-2-[[4-[[(2R)-4-methoxy-2-(phenoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 59948477
(2S)-2-[[4-[[(2R)-2-(methoxymethyl)-4-phenoxypyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 59948839
(2S)-2-[[4-[[(2R)-4-methoxy-2-(phenylmethoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 59949302
(2S)-2-[[2-(2-methylphenyl)-4-[[(2S)-4-methylsulfanyl-2-(phenoxymethyl)pyrrolidin-1-yl]methyl]benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 59948587
(2S)-2-[[4-[[(2R)-4-benzylsulfanyl-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 59948700
(2S)-2-[[2-(2-methylphenyl)-4-[[(2R,4S)-4-methylsulfanyl-2-(phenylmethoxymethyl)pyrrolidin-1-yl]methyl]benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 59926838
(2S)-2-[[2-(2-methylphenyl)-4-[[(2S)-4-methylsulfanyl-2-(phenylmethoxymethyl)pyrrolidin-1-yl]methyl]benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 59948444

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-(cyclohexyloxymethyl)-4-ethylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid?
The IUPAC name of 2-[[4-[[2-(cyclohexyloxymethyl)-4-ethylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid (CID 20623282) is 2-[[4-[[2-(cyclohexyloxymethyl)-4-ethylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-[[4-[[2-(cyclohexyloxymethyl)-4-ethylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2-[[4-[[2-(cyclohexyloxymethyl)-4-ethylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid is CCC1CC(COC2CCCCC2)N(Cc2ccc(C(=O)NC(CCS(C)(=O)=O)C(=O)O)c(-c3ccccc3C)c2)C1.
What is the InChIKey of 2-[[4-[[2-(cyclohexyloxymethyl)-4-ethylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid?
The InChIKey is PUUNHUWNXFGRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N2O6S/c1-4-24-18-26(22-41-27-11-6-5-7-12-27)35(20-24)21-25-14-15-29(30(19-25)28-13-9-8-10-23(28)2)32(36)34-31(33(37)38)16-17-42(3,39)40/h8-10,13-15,19,24,26-27,31H,4-7,11-12,16-18,20-22H2,1-3H3,(H,34,36)(H,37,38).
What are the key properties of 2-[[4-[[2-(cyclohexyloxymethyl)-4-ethylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid?
2-[[4-[[2-(cyclohexyloxymethyl)-4-ethylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid has a molecular weight of 598.81 g/mol, XLogP of 5.23, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[2-(cyclohexyloxymethyl)-4-ethylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 20623282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).