(8R)-7-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(2-methylphenyl)methyl]-5-thia-7-azaspiro[3.4]octane-8-carboxamide

C33H37N3O5S — CID 142194984

About (8R)-7-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(2-methylphenyl)methyl]-5-thia-7-azaspiro[3.4]octane-8-carboxamide

(8R)-7-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(2-methylphenyl)methyl]-5-thia-7-azaspiro[3.4]octane-8-carboxamide (PubChem CID 142194984) has the molecular formula C33H37N3O5S and a molecular weight of 587.74 g/mol. Its IUPAC name is (8R)-7-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(2-methylphenyl)methyl]-5-thia-7-azaspiro[3.4]octane-8-carboxamide.

Molecular Properties

• Compound Name: (8R)-7-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(2-methylphenyl)methyl]-5-thia-7-azaspiro[3.4]octane-8-carboxamide
• PubChem CID: 142194984
• Molecular Formula: C33H37N3O5S
• Molecular Weight: 587.74 g/mol
• Exact Mass: 587.25
• IUPAC Name: (8R)-7-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(2-methylphenyl)methyl]-5-thia-7-azaspiro[3.4]octane-8-carboxamide
• SMILES: Cc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)C(Cc2ccccc2)NC(=O)c2cccc(O)c2C)CSC12CCC2
• InChI: InChI=1S/C33H37N3O5S/c1-21-10-6-7-13-24(21)19-34-31(40)29-33(16-9-17-33)42-20-36(29)32(41)28(38)26(18-23-11-4-3-5-12-23)35-30(39)25-14-8-15-27(37)22(25)2/h3-8,10-15,26,28-29,37-38H,9,16-20H2,1-2H3,(H,34,40)(H,35,39)/t26?,28-,29+/m0/s1
• InChIKey: YTNCQRPJGVUANQ-GXRAEGJDSA-N
• XLogP: 3.85
• TPSA: 118.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.74
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (8R)-7-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(2-methylphenyl)methyl]-5-thia-7-azaspiro[3.4]octane-8-carboxamide?

The IUPAC name of (8R)-7-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(2-methylphenyl)methyl]-5-thia-7-azaspiro[3.4]octane-8-carboxamide (CID 142194984) is (8R)-7-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(2-methylphenyl)methyl]-5-thia-7-azaspiro[3.4]octane-8-carboxamide.

What is the SMILES notation for (8R)-7-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(2-methylphenyl)methyl]-5-thia-7-azaspiro[3.4]octane-8-carboxamide?

The canonical SMILES for (8R)-7-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(2-methylphenyl)methyl]-5-thia-7-azaspiro[3.4]octane-8-carboxamide is Cc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)C(Cc2ccccc2)NC(=O)c2cccc(O)c2C)CSC12CCC2.

What is the InChIKey of (8R)-7-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(2-methylphenyl)methyl]-5-thia-7-azaspiro[3.4]octane-8-carboxamide?

The InChIKey is YTNCQRPJGVUANQ-GXRAEGJDSA-N. The full InChI is InChI=1S/C33H37N3O5S/c1-21-10-6-7-13-24(21)19-34-31(40)29-33(16-9-17-33)42-20-36(29)32(41)28(38)26(18-23-11-4-3-5-12-23)35-30(39)25-14-8-15-27(37)22(25)2/h3-8,10-15,26,28-29,37-38H,9,16-20H2,1-2H3,(H,34,40)(H,35,39)/t26?,28-,29+/m0/s1.

What are the key properties of (8R)-7-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(2-methylphenyl)methyl]-5-thia-7-azaspiro[3.4]octane-8-carboxamide?

(8R)-7-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(2-methylphenyl)methyl]-5-thia-7-azaspiro[3.4]octane-8-carboxamide has a molecular weight of 587.74 g/mol, XLogP of 3.85, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (8R)-7-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[(2-methylphenyl)methyl]-5-thia-7-azaspiro[3.4]octane-8-carboxamide is sourced from PubChem (CID 142194984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).