N-(cyanomethyl)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide

C26H30N4O5S — CID 10164510

About N-(cyanomethyl)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide

N-(cyanomethyl)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide (PubChem CID 10164510) has the molecular formula C26H30N4O5S and a molecular weight of 510.62 g/mol. Its IUPAC name is N-(cyanomethyl)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide.

Molecular Properties

• Compound Name: N-(cyanomethyl)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
• PubChem CID: 10164510
• Molecular Formula: C26H30N4O5S
• Molecular Weight: 510.62 g/mol
• Exact Mass: 510.19
• IUPAC Name: N-(cyanomethyl)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
• SMILES: Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)C1C(=O)NCC#N
• InChI: InChI=1S/C26H30N4O5S/c1-16-18(10-7-11-20(16)31)23(33)29-19(14-17-8-5-4-6-9-17)21(32)25(35)30-15-36-26(2,3)22(30)24(34)28-13-12-27/h4-11,19,21-22,31-32H,13-15H2,1-3H3,(H,28,34)(H,29,33)/t19-,21-,22?/m0/s1
• InChIKey: JZLLQNNJGVGBAS-QUCQDJGISA-N
• XLogP: 1.72
• TPSA: 142.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.62
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide?

The IUPAC name of N-(cyanomethyl)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide (CID 10164510) is N-(cyanomethyl)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide.

What is the SMILES notation for N-(cyanomethyl)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide?

The canonical SMILES for N-(cyanomethyl)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide is Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)C1C(=O)NCC#N.

What is the InChIKey of N-(cyanomethyl)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide?

The InChIKey is JZLLQNNJGVGBAS-QUCQDJGISA-N. The full InChI is InChI=1S/C26H30N4O5S/c1-16-18(10-7-11-20(16)31)23(33)29-19(14-17-8-5-4-6-9-17)21(32)25(35)30-15-36-26(2,3)22(30)24(34)28-13-12-27/h4-11,19,21-22,31-32H,13-15H2,1-3H3,(H,28,34)(H,29,33)/t19-,21-,22?/m0/s1.

What are the key properties of N-(cyanomethyl)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide?

N-(cyanomethyl)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide has a molecular weight of 510.62 g/mol, XLogP of 1.72, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyanomethyl)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 10164510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).