methyl 2-[[(5S)-3-(benzenesulfonyl)-6-(4-methoxyphenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoyl]amino]-3-phenylpropanoate

C34H40N2O9S — CID 134874853

About methyl 2-[[(5S)-3-(benzenesulfonyl)-6-(4-methoxyphenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoyl]amino]-3-phenylpropanoate

methyl 2-[[(5S)-3-(benzenesulfonyl)-6-(4-methoxyphenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoyl]amino]-3-phenylpropanoate (PubChem CID 134874853) has the molecular formula C34H40N2O9S and a molecular weight of 652.77 g/mol. Its IUPAC name is methyl 2-[[(5S)-3-(benzenesulfonyl)-6-(4-methoxyphenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl 2-[[(5S)-3-(benzenesulfonyl)-6-(4-methoxyphenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoyl]amino]-3-phenylpropanoate
• PubChem CID: 134874853
• Molecular Formula: C34H40N2O9S
• Molecular Weight: 652.77 g/mol
• Exact Mass: 652.25
• IUPAC Name: methyl 2-[[(5S)-3-(benzenesulfonyl)-6-(4-methoxyphenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoyl]amino]-3-phenylpropanoate
• SMILES: COC(=O)C(Cc1ccccc1)NC(=O)CC(C(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C34H40N2O9S/c1-34(2,3)45-33(40)36-27(20-24-16-18-25(43-4)19-17-24)31(38)29(46(41,42)26-14-10-7-11-15-26)22-30(37)35-28(32(39)44-5)21-23-12-8-6-9-13-23/h6-19,27-29H,20-22H2,1-5H3,(H,35,37)(H,36,40)/t27-,28?,29?/m0/s1
• InChIKey: SDTFQWMUIZNSHM-VSPYUBNUSA-N
• XLogP: 3.83
• TPSA: 154.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.77
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(5S)-3-(benzenesulfonyl)-6-(4-methoxyphenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoyl]amino]-3-phenylpropanoate?

The IUPAC name of methyl 2-[[(5S)-3-(benzenesulfonyl)-6-(4-methoxyphenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoyl]amino]-3-phenylpropanoate (CID 134874853) is methyl 2-[[(5S)-3-(benzenesulfonyl)-6-(4-methoxyphenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoyl]amino]-3-phenylpropanoate.

What is the SMILES notation for methyl 2-[[(5S)-3-(benzenesulfonyl)-6-(4-methoxyphenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoyl]amino]-3-phenylpropanoate?

The canonical SMILES for methyl 2-[[(5S)-3-(benzenesulfonyl)-6-(4-methoxyphenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoyl]amino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)NC(=O)CC(C(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)OC(C)(C)C)S(=O)(=O)c1ccccc1.

What is the InChIKey of methyl 2-[[(5S)-3-(benzenesulfonyl)-6-(4-methoxyphenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoyl]amino]-3-phenylpropanoate?

The InChIKey is SDTFQWMUIZNSHM-VSPYUBNUSA-N. The full InChI is InChI=1S/C34H40N2O9S/c1-34(2,3)45-33(40)36-27(20-24-16-18-25(43-4)19-17-24)31(38)29(46(41,42)26-14-10-7-11-15-26)22-30(37)35-28(32(39)44-5)21-23-12-8-6-9-13-23/h6-19,27-29H,20-22H2,1-5H3,(H,35,37)(H,36,40)/t27-,28?,29?/m0/s1.

What are the key properties of methyl 2-[[(5S)-3-(benzenesulfonyl)-6-(4-methoxyphenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoyl]amino]-3-phenylpropanoate?

methyl 2-[[(5S)-3-(benzenesulfonyl)-6-(4-methoxyphenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoyl]amino]-3-phenylpropanoate has a molecular weight of 652.77 g/mol, XLogP of 3.83, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(5S)-3-(benzenesulfonyl)-6-(4-methoxyphenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 134874853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).