1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(5-heptoxy-2-pyridinyl)pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid

C38H45N5O5S — CID 121406778

About 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(5-heptoxy-2-pyridinyl)pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid

1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(5-heptoxy-2-pyridinyl)pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid (PubChem CID 121406778) has the molecular formula C38H45N5O5S and a molecular weight of 683.88 g/mol. Its IUPAC name is 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(5-heptoxy-2-pyridinyl)pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(5-heptoxy-2-pyridinyl)pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid
• PubChem CID: 121406778
• Molecular Formula: C38H45N5O5S
• Molecular Weight: 683.88 g/mol
• Exact Mass: 683.31
• IUPAC Name: 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(5-heptoxy-2-pyridinyl)pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CC(C(=O)O)C4)cc3)nc2)nc1
• InChI: InChI=1S/C38H45N5O5S/c1-5-6-7-8-9-18-48-29-14-15-30(39-22-29)27-20-40-34(41-21-27)26-12-10-25(11-13-26)19-31(36(45)43-23-28(24-43)37(46)47)42-35(44)32-16-17-33(49-32)38(2,3)4/h10-17,20-22,28,31H,5-9,18-19,23-24H2,1-4H3,(H,42,44)(H,46,47)/t31-/m0/s1
• InChIKey: ZPSBDFPLHLGWKQ-HKBQPEDESA-N
• XLogP: 6.80
• TPSA: 134.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.88
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(5-heptoxy-2-pyridinyl)pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid?

The IUPAC name of 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(5-heptoxy-2-pyridinyl)pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid (CID 121406778) is 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(5-heptoxy-2-pyridinyl)pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid.

What is the SMILES notation for 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(5-heptoxy-2-pyridinyl)pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid?

The canonical SMILES for 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(5-heptoxy-2-pyridinyl)pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid is CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CC(C(=O)O)C4)cc3)nc2)nc1.

What is the InChIKey of 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(5-heptoxy-2-pyridinyl)pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid?

The InChIKey is ZPSBDFPLHLGWKQ-HKBQPEDESA-N. The full InChI is InChI=1S/C38H45N5O5S/c1-5-6-7-8-9-18-48-29-14-15-30(39-22-29)27-20-40-34(41-21-27)26-12-10-25(11-13-26)19-31(36(45)43-23-28(24-43)37(46)47)42-35(44)32-16-17-33(49-32)38(2,3)4/h10-17,20-22,28,31H,5-9,18-19,23-24H2,1-4H3,(H,42,44)(H,46,47)/t31-/m0/s1.

What are the key properties of 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(5-heptoxy-2-pyridinyl)pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid?

1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(5-heptoxy-2-pyridinyl)pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid has a molecular weight of 683.88 g/mol, XLogP of 6.80, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(5-heptoxy-2-pyridinyl)pyrimidin-2-yl]phenyl]propanoyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 121406778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).