4-[(2-chloroacetyl)amino]-5-[(2S)-2-[[3-(1H-indol-3-yl)-1-[[1-[(4-methylphenyl)methylamino]-1-oxo-3-(2,3,4,5,6-pentafluorophenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-5-oxopentanoic acid

C41H42ClF5N6O7 — CID 166680600

About 4-[(2-chloroacetyl)amino]-5-[(2S)-2-[[3-(1H-indol-3-yl)-1-[[1-[(4-methylphenyl)methylamino]-1-oxo-3-(2,3,4,5,6-pentafluorophenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-5-oxopentanoic acid

4-[(2-chloroacetyl)amino]-5-[(2S)-2-[[3-(1H-indol-3-yl)-1-[[1-[(4-methylphenyl)methylamino]-1-oxo-3-(2,3,4,5,6-pentafluorophenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-5-oxopentanoic acid (PubChem CID 166680600) has the molecular formula C41H42ClF5N6O7 and a molecular weight of 861.26 g/mol. Its IUPAC name is 4-[(2-chloroacetyl)amino]-5-[(2S)-2-[[3-(1H-indol-3-yl)-1-[[1-[(4-methylphenyl)methylamino]-1-oxo-3-(2,3,4,5,6-pentafluorophenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[(2-chloroacetyl)amino]-5-[(2S)-2-[[3-(1H-indol-3-yl)-1-[[1-[(4-methylphenyl)methylamino]-1-oxo-3-(2,3,4,5,6-pentafluorophenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-5-oxopentanoic acid
• PubChem CID: 166680600
• Molecular Formula: C41H42ClF5N6O7
• Molecular Weight: 861.26 g/mol
• Exact Mass: 860.27
• IUPAC Name: 4-[(2-chloroacetyl)amino]-5-[(2S)-2-[[3-(1H-indol-3-yl)-1-[[1-[(4-methylphenyl)methylamino]-1-oxo-3-(2,3,4,5,6-pentafluorophenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-5-oxopentanoic acid
• SMILES: Cc1ccc(CNC(=O)C(Cc2c(F)c(F)c(F)c(F)c2F)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCCN2C(=O)C(CCC(=O)O)NC(=O)CCl)cc1
• InChI: InChI=1S/C41H42ClF5N6O7/c1-21-9-11-22(12-10-21)19-49-38(57)29(17-25-33(43)35(45)37(47)36(46)34(25)44)51-39(58)28(16-23-20-48-26-7-3-2-6-24(23)26)52-40(59)30-8-4-5-15-53(30)41(60)27(13-14-32(55)56)50-31(54)18-42/h2-3,6-7,9-12,20,27-30,48H,4-5,8,13-19H2,1H3,(H,49,57)(H,50,54)(H,51,58)(H,52,59)(H,55,56)/t27?,28?,29?,30-/m0/s1
• InChIKey: JFUZYYZJNXSPOD-IYCLCUOYSA-N
• XLogP: 4.21
• TPSA: 189.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.26
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloroacetyl)amino]-5-[(2S)-2-[[3-(1H-indol-3-yl)-1-[[1-[(4-methylphenyl)methylamino]-1-oxo-3-(2,3,4,5,6-pentafluorophenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-5-oxopentanoic acid?

The IUPAC name of 4-[(2-chloroacetyl)amino]-5-[(2S)-2-[[3-(1H-indol-3-yl)-1-[[1-[(4-methylphenyl)methylamino]-1-oxo-3-(2,3,4,5,6-pentafluorophenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-5-oxopentanoic acid (CID 166680600) is 4-[(2-chloroacetyl)amino]-5-[(2S)-2-[[3-(1H-indol-3-yl)-1-[[1-[(4-methylphenyl)methylamino]-1-oxo-3-(2,3,4,5,6-pentafluorophenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-5-oxopentanoic acid.

What is the SMILES notation for 4-[(2-chloroacetyl)amino]-5-[(2S)-2-[[3-(1H-indol-3-yl)-1-[[1-[(4-methylphenyl)methylamino]-1-oxo-3-(2,3,4,5,6-pentafluorophenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-5-oxopentanoic acid?

The canonical SMILES for 4-[(2-chloroacetyl)amino]-5-[(2S)-2-[[3-(1H-indol-3-yl)-1-[[1-[(4-methylphenyl)methylamino]-1-oxo-3-(2,3,4,5,6-pentafluorophenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-5-oxopentanoic acid is Cc1ccc(CNC(=O)C(Cc2c(F)c(F)c(F)c(F)c2F)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCCN2C(=O)C(CCC(=O)O)NC(=O)CCl)cc1.

What is the InChIKey of 4-[(2-chloroacetyl)amino]-5-[(2S)-2-[[3-(1H-indol-3-yl)-1-[[1-[(4-methylphenyl)methylamino]-1-oxo-3-(2,3,4,5,6-pentafluorophenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-5-oxopentanoic acid?

The InChIKey is JFUZYYZJNXSPOD-IYCLCUOYSA-N. The full InChI is InChI=1S/C41H42ClF5N6O7/c1-21-9-11-22(12-10-21)19-49-38(57)29(17-25-33(43)35(45)37(47)36(46)34(25)44)51-39(58)28(16-23-20-48-26-7-3-2-6-24(23)26)52-40(59)30-8-4-5-15-53(30)41(60)27(13-14-32(55)56)50-31(54)18-42/h2-3,6-7,9-12,20,27-30,48H,4-5,8,13-19H2,1H3,(H,49,57)(H,50,54)(H,51,58)(H,52,59)(H,55,56)/t27?,28?,29?,30-/m0/s1.

What are the key properties of 4-[(2-chloroacetyl)amino]-5-[(2S)-2-[[3-(1H-indol-3-yl)-1-[[1-[(4-methylphenyl)methylamino]-1-oxo-3-(2,3,4,5,6-pentafluorophenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-5-oxopentanoic acid?

4-[(2-chloroacetyl)amino]-5-[(2S)-2-[[3-(1H-indol-3-yl)-1-[[1-[(4-methylphenyl)methylamino]-1-oxo-3-(2,3,4,5,6-pentafluorophenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-5-oxopentanoic acid has a molecular weight of 861.26 g/mol, XLogP of 4.21, 17 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-chloroacetyl)amino]-5-[(2S)-2-[[3-(1H-indol-3-yl)-1-[[1-[(4-methylphenyl)methylamino]-1-oxo-3-(2,3,4,5,6-pentafluorophenyl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 166680600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).