(2S)-2-[(5-benzhydrylthiophene-2-carbonyl)amino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid

C28H31NO5S — CID 174603013

About (2S)-2-[(5-benzhydrylthiophene-2-carbonyl)amino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid

(2S)-2-[(5-benzhydrylthiophene-2-carbonyl)amino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid (PubChem CID 174603013) has the molecular formula C28H31NO5S and a molecular weight of 493.63 g/mol. Its IUPAC name is (2S)-2-[(5-benzhydrylthiophene-2-carbonyl)amino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(5-benzhydrylthiophene-2-carbonyl)amino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
• PubChem CID: 174603013
• Molecular Formula: C28H31NO5S
• Molecular Weight: 493.63 g/mol
• Exact Mass: 493.19
• IUPAC Name: (2S)-2-[(5-benzhydrylthiophene-2-carbonyl)amino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
• SMILES: CC(C)(C)OC(=O)CCC[C@H](NC(=O)c1ccc(C(c2ccccc2)c2ccccc2)s1)C(=O)O
• InChI: InChI=1S/C28H31NO5S/c1-28(2,3)34-24(30)16-10-15-21(27(32)33)29-26(31)23-18-17-22(35-23)25(19-11-6-4-7-12-19)20-13-8-5-9-14-20/h4-9,11-14,17-18,21,25H,10,15-16H2,1-3H3,(H,29,31)(H,32,33)/t21-/m0/s1
• InChIKey: BUIBKGHMPNOLRB-NRFANRHFSA-N
• XLogP: 5.62
• TPSA: 92.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.63
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-benzhydrylthiophene-2-carbonyl)amino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid?

The IUPAC name of (2S)-2-[(5-benzhydrylthiophene-2-carbonyl)amino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid (CID 174603013) is (2S)-2-[(5-benzhydrylthiophene-2-carbonyl)amino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid.

What is the SMILES notation for (2S)-2-[(5-benzhydrylthiophene-2-carbonyl)amino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid?

The canonical SMILES for (2S)-2-[(5-benzhydrylthiophene-2-carbonyl)amino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid is CC(C)(C)OC(=O)CCC[C@H](NC(=O)c1ccc(C(c2ccccc2)c2ccccc2)s1)C(=O)O.

What is the InChIKey of (2S)-2-[(5-benzhydrylthiophene-2-carbonyl)amino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid?

The InChIKey is BUIBKGHMPNOLRB-NRFANRHFSA-N. The full InChI is InChI=1S/C28H31NO5S/c1-28(2,3)34-24(30)16-10-15-21(27(32)33)29-26(31)23-18-17-22(35-23)25(19-11-6-4-7-12-19)20-13-8-5-9-14-20/h4-9,11-14,17-18,21,25H,10,15-16H2,1-3H3,(H,29,31)(H,32,33)/t21-/m0/s1.

What are the key properties of (2S)-2-[(5-benzhydrylthiophene-2-carbonyl)amino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid?

(2S)-2-[(5-benzhydrylthiophene-2-carbonyl)amino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid has a molecular weight of 493.63 g/mol, XLogP of 5.62, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(5-benzhydrylthiophene-2-carbonyl)amino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid is sourced from PubChem (CID 174603013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).