methyl (2S)-2-[[4-[[(2S)-1-butan-2-yloxy-3-cyclohexylpropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

C34H49NO5S — CID 59949559

About methyl (2S)-2-[[4-[[(2S)-1-butan-2-yloxy-3-cyclohexylpropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

methyl (2S)-2-[[4-[[(2S)-1-butan-2-yloxy-3-cyclohexylpropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 59949559) has the molecular formula C34H49NO5S and a molecular weight of 583.84 g/mol. Its IUPAC name is methyl (2S)-2-[[4-[[(2S)-1-butan-2-yloxy-3-cyclohexylpropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[4-[[(2S)-1-butan-2-yloxy-3-cyclohexylpropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
• PubChem CID: 59949559
• Molecular Formula: C34H49NO5S
• Molecular Weight: 583.84 g/mol
• Exact Mass: 583.33
• IUPAC Name: methyl (2S)-2-[[4-[[(2S)-1-butan-2-yloxy-3-cyclohexylpropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
• SMILES: CCC(C)OC[C@H](CC1CCCCC1)OCc1ccc(C(=O)N[C@@H](CCSC)C(=O)OC)c(-c2ccccc2C)c1
• InChI: InChI=1S/C34H49NO5S/c1-6-25(3)39-23-28(20-26-13-8-7-9-14-26)40-22-27-16-17-30(31(21-27)29-15-11-10-12-24(29)2)33(36)35-32(18-19-41-5)34(37)38-4/h10-12,15-17,21,25-26,28,32H,6-9,13-14,18-20,22-23H2,1-5H3,(H,35,36)/t25?,28-,32-/m0/s1
• InChIKey: XQTCPNWUHSEGAP-SWPAQLFRSA-N
• XLogP: 7.36
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.84
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-[[(2S)-1-butan-2-yloxy-3-cyclohexylpropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?

The IUPAC name of methyl (2S)-2-[[4-[[(2S)-1-butan-2-yloxy-3-cyclohexylpropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (CID 59949559) is methyl (2S)-2-[[4-[[(2S)-1-butan-2-yloxy-3-cyclohexylpropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.

What is the SMILES notation for methyl (2S)-2-[[4-[[(2S)-1-butan-2-yloxy-3-cyclohexylpropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?

The canonical SMILES for methyl (2S)-2-[[4-[[(2S)-1-butan-2-yloxy-3-cyclohexylpropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is CCC(C)OC[C@H](CC1CCCCC1)OCc1ccc(C(=O)N[C@@H](CCSC)C(=O)OC)c(-c2ccccc2C)c1.

What is the InChIKey of methyl (2S)-2-[[4-[[(2S)-1-butan-2-yloxy-3-cyclohexylpropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?

The InChIKey is XQTCPNWUHSEGAP-SWPAQLFRSA-N. The full InChI is InChI=1S/C34H49NO5S/c1-6-25(3)39-23-28(20-26-13-8-7-9-14-26)40-22-27-16-17-30(31(21-27)29-15-11-10-12-24(29)2)33(36)35-32(18-19-41-5)34(37)38-4/h10-12,15-17,21,25-26,28,32H,6-9,13-14,18-20,22-23H2,1-5H3,(H,35,36)/t25?,28-,32-/m0/s1.

What are the key properties of methyl (2S)-2-[[4-[[(2S)-1-butan-2-yloxy-3-cyclohexylpropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?

methyl (2S)-2-[[4-[[(2S)-1-butan-2-yloxy-3-cyclohexylpropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 583.84 g/mol, XLogP of 7.36, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[4-[[(2S)-1-butan-2-yloxy-3-cyclohexylpropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 59949559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).