4-[(2-chloroacetyl)amino]-5-[(2S)-2-[[1-[[1-(cyclobutylamino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-5-oxopentanoic acid

C37H44ClFN6O7 — CID 166680524

About 4-[(2-chloroacetyl)amino]-5-[(2S)-2-[[1-[[1-(cyclobutylamino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-5-oxopentanoic acid

4-[(2-chloroacetyl)amino]-5-[(2S)-2-[[1-[[1-(cyclobutylamino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-5-oxopentanoic acid (PubChem CID 166680524) has the molecular formula C37H44ClFN6O7 and a molecular weight of 739.25 g/mol. Its IUPAC name is 4-[(2-chloroacetyl)amino]-5-[(2S)-2-[[1-[[1-(cyclobutylamino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[(2-chloroacetyl)amino]-5-[(2S)-2-[[1-[[1-(cyclobutylamino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-5-oxopentanoic acid
• PubChem CID: 166680524
• Molecular Formula: C37H44ClFN6O7
• Molecular Weight: 739.25 g/mol
• Exact Mass: 738.29
• IUPAC Name: 4-[(2-chloroacetyl)amino]-5-[(2S)-2-[[1-[[1-(cyclobutylamino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-5-oxopentanoic acid
• SMILES: O=C(O)CCC(NC(=O)CCl)C(=O)N1CCCC[C@H]1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccc(F)cc1)C(=O)NC1CCC1
• InChI: InChI=1S/C37H44ClFN6O7/c38-20-32(46)42-28(15-16-33(47)48)37(52)45-17-4-3-10-31(45)36(51)44-30(19-23-21-40-27-9-2-1-8-26(23)27)35(50)43-29(34(49)41-25-6-5-7-25)18-22-11-13-24(39)14-12-22/h1-2,8-9,11-14,21,25,28-31,40H,3-7,10,15-20H2,(H,41,49)(H,42,46)(H,43,50)(H,44,51)(H,47,48)/t28?,29?,30?,31-/m0/s1
• InChIKey: XSZQNBVVSDGVOD-AAKDHKQZSA-N
• XLogP: 2.70
• TPSA: 189.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.25
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

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-[[1-[[1-(cyclobutylamino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-5-oxopentanoic acid?

The IUPAC name of 4-[(2-chloroacetyl)amino]-5-[(2S)-2-[[1-[[1-(cyclobutylamino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-5-oxopentanoic acid (CID 166680524) is 4-[(2-chloroacetyl)amino]-5-[(2S)-2-[[1-[[1-(cyclobutylamino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-5-oxopentanoic acid.

What is the SMILES notation for 4-[(2-chloroacetyl)amino]-5-[(2S)-2-[[1-[[1-(cyclobutylamino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-5-oxopentanoic acid?

The canonical SMILES for 4-[(2-chloroacetyl)amino]-5-[(2S)-2-[[1-[[1-(cyclobutylamino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-5-oxopentanoic acid is O=C(O)CCC(NC(=O)CCl)C(=O)N1CCCC[C@H]1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccc(F)cc1)C(=O)NC1CCC1.

What is the InChIKey of 4-[(2-chloroacetyl)amino]-5-[(2S)-2-[[1-[[1-(cyclobutylamino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-5-oxopentanoic acid?

The InChIKey is XSZQNBVVSDGVOD-AAKDHKQZSA-N. The full InChI is InChI=1S/C37H44ClFN6O7/c38-20-32(46)42-28(15-16-33(47)48)37(52)45-17-4-3-10-31(45)36(51)44-30(19-23-21-40-27-9-2-1-8-26(23)27)35(50)43-29(34(49)41-25-6-5-7-25)18-22-11-13-24(39)14-12-22/h1-2,8-9,11-14,21,25,28-31,40H,3-7,10,15-20H2,(H,41,49)(H,42,46)(H,43,50)(H,44,51)(H,47,48)/t28?,29?,30?,31-/m0/s1.

What are the key properties of 4-[(2-chloroacetyl)amino]-5-[(2S)-2-[[1-[[1-(cyclobutylamino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-5-oxopentanoic acid?

4-[(2-chloroacetyl)amino]-5-[(2S)-2-[[1-[[1-(cyclobutylamino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-5-oxopentanoic acid has a molecular weight of 739.25 g/mol, XLogP of 2.70, 16 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-[[1-[[1-(cyclobutylamino)-3-(4-fluorophenyl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 166680524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).