(2S)-2-cyclohexyl-2-[[2-[[1-hydroxy-1-(2,4,6-trimethylanilino)ethyl]amino]-4-[4-(piperidin-1-ylmethyl)phenyl]benzoyl]amino]acetic acid

C38H50N4O4 — CID 143228924

About (2S)-2-cyclohexyl-2-[[2-[[1-hydroxy-1-(2,4,6-trimethylanilino)ethyl]amino]-4-[4-(piperidin-1-ylmethyl)phenyl]benzoyl]amino]acetic acid

(2S)-2-cyclohexyl-2-[[2-[[1-hydroxy-1-(2,4,6-trimethylanilino)ethyl]amino]-4-[4-(piperidin-1-ylmethyl)phenyl]benzoyl]amino]acetic acid (PubChem CID 143228924) has the molecular formula C38H50N4O4 and a molecular weight of 626.84 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-2-[[2-[[1-hydroxy-1-(2,4,6-trimethylanilino)ethyl]amino]-4-[4-(piperidin-1-ylmethyl)phenyl]benzoyl]amino]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-cyclohexyl-2-[[2-[[1-hydroxy-1-(2,4,6-trimethylanilino)ethyl]amino]-4-[4-(piperidin-1-ylmethyl)phenyl]benzoyl]amino]acetic acid
• PubChem CID: 143228924
• Molecular Formula: C38H50N4O4
• Molecular Weight: 626.84 g/mol
• Exact Mass: 626.38
• IUPAC Name: (2S)-2-cyclohexyl-2-[[2-[[1-hydroxy-1-(2,4,6-trimethylanilino)ethyl]amino]-4-[4-(piperidin-1-ylmethyl)phenyl]benzoyl]amino]acetic acid
• SMILES: Cc1cc(C)c(NC(C)(O)Nc2cc(-c3ccc(CN4CCCCC4)cc3)ccc2C(=O)N[C@H](C(=O)O)C2CCCCC2)c(C)c1
• InChI: InChI=1S/C38H50N4O4/c1-25-21-26(2)34(27(3)22-25)41-38(4,46)40-33-23-31(29-15-13-28(14-16-29)24-42-19-9-6-10-20-42)17-18-32(33)36(43)39-35(37(44)45)30-11-7-5-8-12-30/h13-18,21-23,30,35,40-41,46H,5-12,19-20,24H2,1-4H3,(H,39,43)(H,44,45)/t35-,38?/m0/s1
• InChIKey: GIAURBLFVMDTBP-VYXSRHMVSA-N
• XLogP: 7.22
• TPSA: 113.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.84
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclohexyl-2-[[2-[[1-hydroxy-1-(2,4,6-trimethylanilino)ethyl]amino]-4-[4-(piperidin-1-ylmethyl)phenyl]benzoyl]amino]acetic acid?

The IUPAC name of (2S)-2-cyclohexyl-2-[[2-[[1-hydroxy-1-(2,4,6-trimethylanilino)ethyl]amino]-4-[4-(piperidin-1-ylmethyl)phenyl]benzoyl]amino]acetic acid (CID 143228924) is (2S)-2-cyclohexyl-2-[[2-[[1-hydroxy-1-(2,4,6-trimethylanilino)ethyl]amino]-4-[4-(piperidin-1-ylmethyl)phenyl]benzoyl]amino]acetic acid.

What is the SMILES notation for (2S)-2-cyclohexyl-2-[[2-[[1-hydroxy-1-(2,4,6-trimethylanilino)ethyl]amino]-4-[4-(piperidin-1-ylmethyl)phenyl]benzoyl]amino]acetic acid?

The canonical SMILES for (2S)-2-cyclohexyl-2-[[2-[[1-hydroxy-1-(2,4,6-trimethylanilino)ethyl]amino]-4-[4-(piperidin-1-ylmethyl)phenyl]benzoyl]amino]acetic acid is Cc1cc(C)c(NC(C)(O)Nc2cc(-c3ccc(CN4CCCCC4)cc3)ccc2C(=O)N[C@H](C(=O)O)C2CCCCC2)c(C)c1.

What is the InChIKey of (2S)-2-cyclohexyl-2-[[2-[[1-hydroxy-1-(2,4,6-trimethylanilino)ethyl]amino]-4-[4-(piperidin-1-ylmethyl)phenyl]benzoyl]amino]acetic acid?

The InChIKey is GIAURBLFVMDTBP-VYXSRHMVSA-N. The full InChI is InChI=1S/C38H50N4O4/c1-25-21-26(2)34(27(3)22-25)41-38(4,46)40-33-23-31(29-15-13-28(14-16-29)24-42-19-9-6-10-20-42)17-18-32(33)36(43)39-35(37(44)45)30-11-7-5-8-12-30/h13-18,21-23,30,35,40-41,46H,5-12,19-20,24H2,1-4H3,(H,39,43)(H,44,45)/t35-,38?/m0/s1.

What are the key properties of (2S)-2-cyclohexyl-2-[[2-[[1-hydroxy-1-(2,4,6-trimethylanilino)ethyl]amino]-4-[4-(piperidin-1-ylmethyl)phenyl]benzoyl]amino]acetic acid?

(2S)-2-cyclohexyl-2-[[2-[[1-hydroxy-1-(2,4,6-trimethylanilino)ethyl]amino]-4-[4-(piperidin-1-ylmethyl)phenyl]benzoyl]amino]acetic acid has a molecular weight of 626.84 g/mol, XLogP of 7.22, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-cyclohexyl-2-[[2-[[1-hydroxy-1-(2,4,6-trimethylanilino)ethyl]amino]-4-[4-(piperidin-1-ylmethyl)phenyl]benzoyl]amino]acetic acid is sourced from PubChem (CID 143228924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).