(2S)-2-[[4-[[(2S,5S)-2-benzyl-5-propylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

C34H42N2O3S — CID 59948466

IUPAC(2S)-2-[[4-[[(2S,5S)-2-benzyl-5-propylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCC[C@H]1CC[C@@H](Cc2ccccc2)N1Cc1ccc(C(=O)N[C@@H](CCSC)C(=O)O)c(-c2ccccc2C)c1
InChIInChI=1S/C34H42N2O3S/c1-4-10-27-16-17-28(21-25-12-6-5-7-13-25)36(27)23-26-15-18-30(31(22-26)29-14-9-8-11-24(29)2)33(37)35-32(34(38)39)19-20-40-3/h5-9,11-15,18,22,27-28,32H,4,10,16-17,19-21,23H2,1-3H3,(H,35,37)(H,38,39)/t27-,28-,32-/m0/s1
InChIKeyDJZYKGAPRGTYEI-HPSLPFNASA-N
MW558.79 g/mol
LogP6.97
Rot. Bonds13

About (2S)-2-[[4-[[(2S,5S)-2-benzyl-5-propylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[4-[[(2S,5S)-2-benzyl-5-propylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 59948466) has the molecular formula C34H42N2O3S and a molecular weight of 558.79 g/mol. Its IUPAC name is (2S)-2-[[4-[[(2S,5S)-2-benzyl-5-propylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[(2S,5S)-2-benzyl-5-propylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID59948466
Molecular FormulaC34H42N2O3S
Molecular Weight558.79 g/mol
Exact Mass558.29
IUPAC Name(2S)-2-[[4-[[(2S,5S)-2-benzyl-5-propylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCC[C@H]1CC[C@@H](Cc2ccccc2)N1Cc1ccc(C(=O)N[C@@H](CCSC)C(=O)O)c(-c2ccccc2C)c1
InChIInChI=1S/C34H42N2O3S/c1-4-10-27-16-17-28(21-25-12-6-5-7-13-25)36(27)23-26-15-18-30(31(22-26)29-14-9-8-11-24(29)2)33(37)35-32(34(38)39)19-20-40-3/h5-9,11-15,18,22,27-28,32H,4,10,16-17,19-21,23H2,1-3H3,(H,35,37)(H,38,39)/t27-,28-,32-/m0/s1
InChIKeyDJZYKGAPRGTYEI-HPSLPFNASA-N
XLogP6.97
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.79
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[4-[[(2R,5S)-2-benzyl-5-(methylsulfanylmethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949609
(2S)-2-[[4-[[(2S,5R)-2-(cyclohexylmethyl)-5-propylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949094
(2S)-2-[[4-[[(2R,5R)-2-benzyl-5-(methylsulfonylmethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59927015
2-[[4-[(2-benzyl-5-propylpyrrolidin-1-yl)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 20623271
(2S)-2-[[4-[[2-(cyclohexylmethoxymethyl)-5-propylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70228571
(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,5S)-2-benzyl-5-(methylsulfonylmethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 59926785
2-[[4-[[2-benzyl-5-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 20623265
2-[[4-[[2-(cyclohexylmethyl)-5-propylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 20623323
(2S)-2-[[2-(2-methylphenyl)-4-(3-phenylpropyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59953453
2-[[2-(2-methylphenyl)-4-(4-phenylbutyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20649028
2-[[4-[(2-ethyl-4-methoxypyrrolidin-1-yl)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20648710

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[(2S,5S)-2-benzyl-5-propylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[[(2S,5S)-2-benzyl-5-propylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 59948466) is (2S)-2-[[4-[[(2S,5S)-2-benzyl-5-propylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[(2S,5S)-2-benzyl-5-propylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[[(2S,5S)-2-benzyl-5-propylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CCC[C@H]1CC[C@@H](Cc2ccccc2)N1Cc1ccc(C(=O)N[C@@H](CCSC)C(=O)O)c(-c2ccccc2C)c1.
What is the InChIKey of (2S)-2-[[4-[[(2S,5S)-2-benzyl-5-propylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is DJZYKGAPRGTYEI-HPSLPFNASA-N. The full InChI is InChI=1S/C34H42N2O3S/c1-4-10-27-16-17-28(21-25-12-6-5-7-13-25)36(27)23-26-15-18-30(31(22-26)29-14-9-8-11-24(29)2)33(37)35-32(34(38)39)19-20-40-3/h5-9,11-15,18,22,27-28,32H,4,10,16-17,19-21,23H2,1-3H3,(H,35,37)(H,38,39)/t27-,28-,32-/m0/s1.
What are the key properties of (2S)-2-[[4-[[(2S,5S)-2-benzyl-5-propylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[4-[[(2S,5S)-2-benzyl-5-propylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 558.79 g/mol, XLogP of 6.97, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[(2S,5S)-2-benzyl-5-propylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 59948466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).