(2S)-1-[(2R)-4-(1-tert-butyl-5-methylpyrazol-4-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid

C41H51N5O5 — CID 147989993

About (2S)-1-[(2R)-4-(1-tert-butyl-5-methylpyrazol-4-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2R)-4-(1-tert-butyl-5-methylpyrazol-4-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 147989993) has the molecular formula C41H51N5O5 and a molecular weight of 693.89 g/mol. Its IUPAC name is (2S)-1-[(2R)-4-(1-tert-butyl-5-methylpyrazol-4-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[(2R)-4-(1-tert-butyl-5-methylpyrazol-4-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 147989993
• Molecular Formula: C41H51N5O5
• Molecular Weight: 693.89 g/mol
• Exact Mass: 693.39
• IUPAC Name: (2S)-1-[(2R)-4-(1-tert-butyl-5-methylpyrazol-4-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4cnn(C(C)(C)C)c4C)C(=O)N4CCC[C@H]4C(=O)O)cc3)nc2)cc1
• InChI: InChI=1S/C41H51N5O5/c1-6-7-8-9-10-22-51-34-19-17-30(18-20-34)33-25-42-38(43-26-33)31-15-13-29(14-16-31)23-32(39(48)45-21-11-12-36(45)40(49)50)24-37(47)35-27-44-46(28(35)2)41(3,4)5/h13-20,25-27,32,36H,6-12,21-24H2,1-5H3,(H,49,50)/t32-,36+/m1/s1
• InChIKey: IUWPWHTXTXXOAX-KUFVUHJUSA-N
• XLogP: 7.93
• TPSA: 127.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.89
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	1
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 (2S)-1-[(2R)-4-(1-tert-butyl-5-methylpyrazol-4-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[(2R)-4-(1-tert-butyl-5-methylpyrazol-4-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid (CID 147989993) is (2S)-1-[(2R)-4-(1-tert-butyl-5-methylpyrazol-4-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[(2R)-4-(1-tert-butyl-5-methylpyrazol-4-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[(2R)-4-(1-tert-butyl-5-methylpyrazol-4-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid is CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4cnn(C(C)(C)C)c4C)C(=O)N4CCC[C@H]4C(=O)O)cc3)nc2)cc1.

What is the InChIKey of (2S)-1-[(2R)-4-(1-tert-butyl-5-methylpyrazol-4-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is IUWPWHTXTXXOAX-KUFVUHJUSA-N. The full InChI is InChI=1S/C41H51N5O5/c1-6-7-8-9-10-22-51-34-19-17-30(18-20-34)33-25-42-38(43-26-33)31-15-13-29(14-16-31)23-32(39(48)45-21-11-12-36(45)40(49)50)24-37(47)35-27-44-46(28(35)2)41(3,4)5/h13-20,25-27,32,36H,6-12,21-24H2,1-5H3,(H,49,50)/t32-,36+/m1/s1.

What are the key properties of (2S)-1-[(2R)-4-(1-tert-butyl-5-methylpyrazol-4-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[(2R)-4-(1-tert-butyl-5-methylpyrazol-4-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 693.89 g/mol, XLogP of 7.93, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2R)-4-(1-tert-butyl-5-methylpyrazol-4-yl)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 147989993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).