5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-2-ethyl-5-methylhexanoyl]-[1-[(2-oxo-1H-pyrimidin-5-yl)sulfonyl]piperidin-4-yl]amino]thiophene-2-carboxylic acid

C29H40N4O6S2 — CID 70805145

About 5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-2-ethyl-5-methylhexanoyl]-[1-[(2-oxo-1H-pyrimidin-5-yl)sulfonyl]piperidin-4-yl]amino]thiophene-2-carboxylic acid

5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-2-ethyl-5-methylhexanoyl]-[1-[(2-oxo-1H-pyrimidin-5-yl)sulfonyl]piperidin-4-yl]amino]thiophene-2-carboxylic acid (PubChem CID 70805145) has the molecular formula C29H40N4O6S2 and a molecular weight of 604.80 g/mol. Its IUPAC name is 5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-2-ethyl-5-methylhexanoyl]-[1-[(2-oxo-1H-pyrimidin-5-yl)sulfonyl]piperidin-4-yl]amino]thiophene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-2-ethyl-5-methylhexanoyl]-[1-[(2-oxo-1H-pyrimidin-5-yl)sulfonyl]piperidin-4-yl]amino]thiophene-2-carboxylic acid
• PubChem CID: 70805145
• Molecular Formula: C29H40N4O6S2
• Molecular Weight: 604.80 g/mol
• Exact Mass: 604.24
• IUPAC Name: 5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-2-ethyl-5-methylhexanoyl]-[1-[(2-oxo-1H-pyrimidin-5-yl)sulfonyl]piperidin-4-yl]amino]thiophene-2-carboxylic acid
• SMILES: CC[C@@H](CCC(C)C)C(=O)N(c1cc(C#CC(C)(C)C)sc1C(=O)O)C1CCN(S(=O)(=O)c2cnc(=O)[nH]c2)CC1
• InChI: InChI=1S/C29H40N4O6S2/c1-7-20(9-8-19(2)3)26(34)33(24-16-22(10-13-29(4,5)6)40-25(24)27(35)36)21-11-14-32(15-12-21)41(38,39)23-17-30-28(37)31-18-23/h16-21H,7-9,11-12,14-15H2,1-6H3,(H,35,36)(H,30,31,37)/t20-/m0/s1
• InChIKey: UWOGVFJJPKXWNP-FQEVSTJZSA-N
• XLogP: 4.58
• TPSA: 140.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.80
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-2-ethyl-5-methylhexanoyl]-[1-[(2-oxo-1H-pyrimidin-5-yl)sulfonyl]piperidin-4-yl]amino]thiophene-2-carboxylic acid?

The IUPAC name of 5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-2-ethyl-5-methylhexanoyl]-[1-[(2-oxo-1H-pyrimidin-5-yl)sulfonyl]piperidin-4-yl]amino]thiophene-2-carboxylic acid (CID 70805145) is 5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-2-ethyl-5-methylhexanoyl]-[1-[(2-oxo-1H-pyrimidin-5-yl)sulfonyl]piperidin-4-yl]amino]thiophene-2-carboxylic acid.

What is the SMILES notation for 5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-2-ethyl-5-methylhexanoyl]-[1-[(2-oxo-1H-pyrimidin-5-yl)sulfonyl]piperidin-4-yl]amino]thiophene-2-carboxylic acid?

The canonical SMILES for 5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-2-ethyl-5-methylhexanoyl]-[1-[(2-oxo-1H-pyrimidin-5-yl)sulfonyl]piperidin-4-yl]amino]thiophene-2-carboxylic acid is CC[C@@H](CCC(C)C)C(=O)N(c1cc(C#CC(C)(C)C)sc1C(=O)O)C1CCN(S(=O)(=O)c2cnc(=O)[nH]c2)CC1.

What is the InChIKey of 5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-2-ethyl-5-methylhexanoyl]-[1-[(2-oxo-1H-pyrimidin-5-yl)sulfonyl]piperidin-4-yl]amino]thiophene-2-carboxylic acid?

The InChIKey is UWOGVFJJPKXWNP-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H40N4O6S2/c1-7-20(9-8-19(2)3)26(34)33(24-16-22(10-13-29(4,5)6)40-25(24)27(35)36)21-11-14-32(15-12-21)41(38,39)23-17-30-28(37)31-18-23/h16-21H,7-9,11-12,14-15H2,1-6H3,(H,35,36)(H,30,31,37)/t20-/m0/s1.

What are the key properties of 5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-2-ethyl-5-methylhexanoyl]-[1-[(2-oxo-1H-pyrimidin-5-yl)sulfonyl]piperidin-4-yl]amino]thiophene-2-carboxylic acid?

5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-2-ethyl-5-methylhexanoyl]-[1-[(2-oxo-1H-pyrimidin-5-yl)sulfonyl]piperidin-4-yl]amino]thiophene-2-carboxylic acid has a molecular weight of 604.80 g/mol, XLogP of 4.58, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,3-dimethylbut-1-ynyl)-3-[[(2S)-2-ethyl-5-methylhexanoyl]-[1-[(2-oxo-1H-pyrimidin-5-yl)sulfonyl]piperidin-4-yl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 70805145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).