2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-(dimethylamino)-4-oxobutanoic acid

C41H51N5O6S — CID 123175856

About 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-(dimethylamino)-4-oxobutanoic acid

2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-(dimethylamino)-4-oxobutanoic acid (PubChem CID 123175856) has the molecular formula C41H51N5O6S and a molecular weight of 741.96 g/mol. Its IUPAC name is 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-(dimethylamino)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-(dimethylamino)-4-oxobutanoic acid
• PubChem CID: 123175856
• Molecular Formula: C41H51N5O6S
• Molecular Weight: 741.96 g/mol
• Exact Mass: 741.36
• IUPAC Name: 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-(dimethylamino)-4-oxobutanoic acid
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NC(CC(=O)N(C)C)C(=O)O)cc3)nc2)cc1
• InChI: InChI=1S/C41H51N5O6S/c1-7-8-9-10-11-22-52-31-18-16-28(17-19-31)30-25-42-37(43-26-30)29-14-12-27(13-15-29)23-32(38(48)45-33(40(50)51)24-36(47)46(5)6)44-39(49)34-20-21-35(53-34)41(2,3)4/h12-21,25-26,32-33H,7-11,22-24H2,1-6H3,(H,44,49)(H,45,48)(H,50,51)
• InChIKey: XEBAILVTXNJOKP-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 150.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.96
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	3
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 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-(dimethylamino)-4-oxobutanoic acid?

The IUPAC name of 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-(dimethylamino)-4-oxobutanoic acid (CID 123175856) is 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-(dimethylamino)-4-oxobutanoic acid.

What is the SMILES notation for 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-(dimethylamino)-4-oxobutanoic acid?

The canonical SMILES for 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-(dimethylamino)-4-oxobutanoic acid is CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NC(CC(=O)N(C)C)C(=O)O)cc3)nc2)cc1.

What is the InChIKey of 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-(dimethylamino)-4-oxobutanoic acid?

The InChIKey is XEBAILVTXNJOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H51N5O6S/c1-7-8-9-10-11-22-52-31-18-16-28(17-19-31)30-25-42-37(43-26-30)29-14-12-27(13-15-29)23-32(38(48)45-33(40(50)51)24-36(47)46(5)6)44-39(49)34-20-21-35(53-34)41(2,3)4/h12-21,25-26,32-33H,7-11,22-24H2,1-6H3,(H,44,49)(H,45,48)(H,50,51).

What are the key properties of 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-(dimethylamino)-4-oxobutanoic acid?

2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-(dimethylamino)-4-oxobutanoic acid has a molecular weight of 741.96 g/mol, XLogP of 6.91, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-4-(dimethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 123175856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).