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

C38H44ClN7O7S — CID 166680554

About 4-[(2-chloroacetyl)amino]-5-[(2S)-2-[[3-(1H-indol-3-yl)-1-[[1-[(4-methylphenyl)methylamino]-1-oxo-3-(1,3-thiazol-4-yl)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-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-5-oxopentanoic acid (PubChem CID 166680554) has the molecular formula C38H44ClN7O7S and a molecular weight of 778.33 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-(1,3-thiazol-4-yl)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-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-5-oxopentanoic acid
• PubChem CID: 166680554
• Molecular Formula: C38H44ClN7O7S
• Molecular Weight: 778.33 g/mol
• Exact Mass: 777.27
• IUPAC Name: 4-[(2-chloroacetyl)amino]-5-[(2S)-2-[[3-(1H-indol-3-yl)-1-[[1-[(4-methylphenyl)methylamino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-5-oxopentanoic acid
• SMILES: Cc1ccc(CNC(=O)C(Cc2cscn2)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCCN2C(=O)C(CCC(=O)O)NC(=O)CCl)cc1
• InChI: InChI=1S/C38H44ClN7O7S/c1-23-9-11-24(12-10-23)19-41-35(50)31(17-26-21-54-22-42-26)44-36(51)30(16-25-20-40-28-7-3-2-6-27(25)28)45-37(52)32-8-4-5-15-46(32)38(53)29(13-14-34(48)49)43-33(47)18-39/h2-3,6-7,9-12,20-22,29-32,40H,4-5,8,13-19H2,1H3,(H,41,50)(H,43,47)(H,44,51)(H,45,52)(H,48,49)/t29?,30?,31?,32-/m0/s1
• InChIKey: DCARVFPXKFXZMR-OWXMFSIZSA-N
• XLogP: 2.97
• TPSA: 202.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.33
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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-(1,3-thiazol-4-yl)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-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-5-oxopentanoic acid (CID 166680554) is 4-[(2-chloroacetyl)amino]-5-[(2S)-2-[[3-(1H-indol-3-yl)-1-[[1-[(4-methylphenyl)methylamino]-1-oxo-3-(1,3-thiazol-4-yl)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-(1,3-thiazol-4-yl)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-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-5-oxopentanoic acid is Cc1ccc(CNC(=O)C(Cc2cscn2)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-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-5-oxopentanoic acid?

The InChIKey is DCARVFPXKFXZMR-OWXMFSIZSA-N. The full InChI is InChI=1S/C38H44ClN7O7S/c1-23-9-11-24(12-10-23)19-41-35(50)31(17-26-21-54-22-42-26)44-36(51)30(16-25-20-40-28-7-3-2-6-27(25)28)45-37(52)32-8-4-5-15-46(32)38(53)29(13-14-34(48)49)43-33(47)18-39/h2-3,6-7,9-12,20-22,29-32,40H,4-5,8,13-19H2,1H3,(H,41,50)(H,43,47)(H,44,51)(H,45,52)(H,48,49)/t29?,30?,31?,32-/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-(1,3-thiazol-4-yl)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-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-5-oxopentanoic acid has a molecular weight of 778.33 g/mol, XLogP of 2.97, 17 rotatable bonds, 6 hydrogen bond donors, and 8 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-(1,3-thiazol-4-yl)propan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 166680554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).