(2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-ethylsulfanylpropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid

C31H44N2O5S2 — CID 10507612

IUPAC(2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-ethylsulfanylpropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
SMILESCCSC[C@H](CC1CCCCC1)NCc1ccc(C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)O)c(-c2ccccc2C)c1
InChIInChI=1S/C31H44N2O5S2/c1-4-39-21-25(18-23-11-6-5-7-12-23)32-20-24-14-15-27(28(19-24)26-13-9-8-10-22(26)2)30(34)33-29(31(35)36)16-17-40(3,37)38/h8-10,13-15,19,23,25,29,32H,4-7,11-12,16-18,20-21H2,1-3H3,(H,33,34)(H,35,36)/t25-,29-/m0/s1
InChIKeyHTARQEJCWHWALO-SVEHJYQDSA-N
MW588.84 g/mol
LogP5.46
Rot. Bonds15

About (2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-ethylsulfanylpropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid

(2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-ethylsulfanylpropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid (PubChem CID 10507612) has the molecular formula C31H44N2O5S2 and a molecular weight of 588.84 g/mol. Its IUPAC name is (2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-ethylsulfanylpropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-ethylsulfanylpropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
PubChem CID10507612
Molecular FormulaC31H44N2O5S2
Molecular Weight588.84 g/mol
Exact Mass588.27
IUPAC Name(2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-ethylsulfanylpropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
SMILESCCSC[C@H](CC1CCCCC1)NCc1ccc(C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)O)c(-c2ccccc2C)c1
InChIInChI=1S/C31H44N2O5S2/c1-4-39-21-25(18-23-11-6-5-7-12-23)32-20-24-14-15-27(28(19-24)26-13-9-8-10-22(26)2)30(34)33-29(31(35)36)16-17-40(3,37)38/h8-10,13-15,19,23,25,29,32H,4-7,11-12,16-18,20-21H2,1-3H3,(H,33,34)(H,35,36)/t25-,29-/m0/s1
InChIKeyHTARQEJCWHWALO-SVEHJYQDSA-N
XLogP5.46
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.84
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-ethylsulfanylpropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-ethylsulfanylpropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-ethylsulfanylpropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid (CID 10507612) is (2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-ethylsulfanylpropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-ethylsulfanylpropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-ethylsulfanylpropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid is CCSC[C@H](CC1CCCCC1)NCc1ccc(C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)O)c(-c2ccccc2C)c1.
What is the InChIKey of (2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-ethylsulfanylpropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid?
The InChIKey is HTARQEJCWHWALO-SVEHJYQDSA-N. The full InChI is InChI=1S/C31H44N2O5S2/c1-4-39-21-25(18-23-11-6-5-7-12-23)32-20-24-14-15-27(28(19-24)26-13-9-8-10-22(26)2)30(34)33-29(31(35)36)16-17-40(3,37)38/h8-10,13-15,19,23,25,29,32H,4-7,11-12,16-18,20-21H2,1-3H3,(H,33,34)(H,35,36)/t25-,29-/m0/s1.
What are the key properties of (2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-ethylsulfanylpropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid?
(2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-ethylsulfanylpropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid has a molecular weight of 588.84 g/mol, XLogP of 5.46, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[[(2S)-1-cyclohexyl-3-ethylsulfanylpropan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 10507612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).