2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid

C29H37N5O6 — CID 66855109

About 2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid

2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid (PubChem CID 66855109) has the molecular formula C29H37N5O6 and a molecular weight of 551.64 g/mol. Its IUPAC name is 2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid.

Molecular Properties

• Compound Name: 2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid
• PubChem CID: 66855109
• Molecular Formula: C29H37N5O6
• Molecular Weight: 551.64 g/mol
• Exact Mass: 551.27
• IUPAC Name: 2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid
• SMILES: O=C(NC(C(=O)O)C1CCCCC1)c1cc(OCC(=O)N2CCC[C@H]2C(=O)NC2CCC2)n(-c2ccccc2)n1
• InChI: InChI=1S/C29H37N5O6/c35-24(33-16-8-15-23(33)28(37)30-20-11-7-12-20)18-40-25-17-22(32-34(25)21-13-5-2-6-14-21)27(36)31-26(29(38)39)19-9-3-1-4-10-19/h2,5-6,13-14,17,19-20,23,26H,1,3-4,7-12,15-16,18H2,(H,30,37)(H,31,36)(H,38,39)/t23-,26?/m0/s1
• InChIKey: KMQAORXWKGPZLP-ZZHFZYNASA-N
• XLogP: 2.67
• TPSA: 142.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.64
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid?

The IUPAC name of 2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid (CID 66855109) is 2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid.

What is the SMILES notation for 2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid?

The canonical SMILES for 2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid is O=C(NC(C(=O)O)C1CCCCC1)c1cc(OCC(=O)N2CCC[C@H]2C(=O)NC2CCC2)n(-c2ccccc2)n1.

What is the InChIKey of 2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid?

The InChIKey is KMQAORXWKGPZLP-ZZHFZYNASA-N. The full InChI is InChI=1S/C29H37N5O6/c35-24(33-16-8-15-23(33)28(37)30-20-11-7-12-20)18-40-25-17-22(32-34(25)21-13-5-2-6-14-21)27(36)31-26(29(38)39)19-9-3-1-4-10-19/h2,5-6,13-14,17,19-20,23,26H,1,3-4,7-12,15-16,18H2,(H,30,37)(H,31,36)(H,38,39)/t23-,26?/m0/s1.

What are the key properties of 2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid?

2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid has a molecular weight of 551.64 g/mol, XLogP of 2.67, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid is sourced from PubChem (CID 66855109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).