1-[(3R)-3-[[4-[(2S)-3-[4-[4-[3-[4-carboxy-2-(4-chlorophenyl)-5-methyl-1-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-2-yl]-2-nitrophenyl]methyl]-4-phenylsulfanylbutyl]piperidine-4-carboxylic acid

C56H62ClN6O8PS — CID 161192450

About 1-[(3R)-3-[[4-[(2S)-3-[4-[4-[3-[4-carboxy-2-(4-chlorophenyl)-5-methyl-1-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-2-yl]-2-nitrophenyl]methyl]-4-phenylsulfanylbutyl]piperidine-4-carboxylic acid

1-[(3R)-3-[[4-[(2S)-3-[4-[4-[3-[4-carboxy-2-(4-chlorophenyl)-5-methyl-1-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-2-yl]-2-nitrophenyl]methyl]-4-phenylsulfanylbutyl]piperidine-4-carboxylic acid (PubChem CID 161192450) has the molecular formula C56H62ClN6O8PS and a molecular weight of 1045.64 g/mol. Its IUPAC name is 1-[(3R)-3-[[4-[(2S)-3-[4-[4-[3-[4-carboxy-2-(4-chlorophenyl)-5-methyl-1-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-2-yl]-2-nitrophenyl]methyl]-4-phenylsulfanylbutyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(3R)-3-[[4-[(2S)-3-[4-[4-[3-[4-carboxy-2-(4-chlorophenyl)-5-methyl-1-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-2-yl]-2-nitrophenyl]methyl]-4-phenylsulfanylbutyl]piperidine-4-carboxylic acid
• PubChem CID: 161192450
• Molecular Formula: C56H62ClN6O8PS
• Molecular Weight: 1045.64 g/mol
• Exact Mass: 1044.38
• IUPAC Name: 1-[(3R)-3-[[4-[(2S)-3-[4-[4-[3-[4-carboxy-2-(4-chlorophenyl)-5-methyl-1-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-2-yl]-2-nitrophenyl]methyl]-4-phenylsulfanylbutyl]piperidine-4-carboxylic acid
• SMILES: Cc1c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(N5CCO[P@@]5(=O)c5ccc(C[C@H](CCN6CCC(C(=O)O)CC6)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C(C)C
• InChI: InChI=1S/C56H62ClN6O8PS/c1-38(2)62-39(3)52(56(66)67)53(54(62)41-12-15-45(57)16-13-41)44-8-7-9-48(35-44)60-30-28-59(29-31-60)46-17-19-47(20-18-46)61-32-33-71-72(61,70)49-21-14-43(51(36-49)63(68)69)34-40(37-73-50-10-5-4-6-11-50)22-25-58-26-23-42(24-27-58)55(64)65/h4-21,35-36,38,40,42H,22-34,37H2,1-3H3,(H,64,65)(H,66,67)/t40-,72-/m0/s1
• InChIKey: FBFRIADIDOLKDR-UOFZKUABSA-N
• XLogP: 11.79
• TPSA: 161.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1045.64
LogP ≤ 5	11.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[[4-[(2S)-3-[4-[4-[3-[4-carboxy-2-(4-chlorophenyl)-5-methyl-1-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-2-yl]-2-nitrophenyl]methyl]-4-phenylsulfanylbutyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[(3R)-3-[[4-[(2S)-3-[4-[4-[3-[4-carboxy-2-(4-chlorophenyl)-5-methyl-1-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-2-yl]-2-nitrophenyl]methyl]-4-phenylsulfanylbutyl]piperidine-4-carboxylic acid (CID 161192450) is 1-[(3R)-3-[[4-[(2S)-3-[4-[4-[3-[4-carboxy-2-(4-chlorophenyl)-5-methyl-1-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-2-yl]-2-nitrophenyl]methyl]-4-phenylsulfanylbutyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[(3R)-3-[[4-[(2S)-3-[4-[4-[3-[4-carboxy-2-(4-chlorophenyl)-5-methyl-1-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-2-yl]-2-nitrophenyl]methyl]-4-phenylsulfanylbutyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[(3R)-3-[[4-[(2S)-3-[4-[4-[3-[4-carboxy-2-(4-chlorophenyl)-5-methyl-1-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-2-yl]-2-nitrophenyl]methyl]-4-phenylsulfanylbutyl]piperidine-4-carboxylic acid is Cc1c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(N5CCO[P@@]5(=O)c5ccc(C[C@H](CCN6CCC(C(=O)O)CC6)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C(C)C.

What is the InChIKey of 1-[(3R)-3-[[4-[(2S)-3-[4-[4-[3-[4-carboxy-2-(4-chlorophenyl)-5-methyl-1-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-2-yl]-2-nitrophenyl]methyl]-4-phenylsulfanylbutyl]piperidine-4-carboxylic acid?

The InChIKey is FBFRIADIDOLKDR-UOFZKUABSA-N. The full InChI is InChI=1S/C56H62ClN6O8PS/c1-38(2)62-39(3)52(56(66)67)53(54(62)41-12-15-45(57)16-13-41)44-8-7-9-48(35-44)60-30-28-59(29-31-60)46-17-19-47(20-18-46)61-32-33-71-72(61,70)49-21-14-43(51(36-49)63(68)69)34-40(37-73-50-10-5-4-6-11-50)22-25-58-26-23-42(24-27-58)55(64)65/h4-21,35-36,38,40,42H,22-34,37H2,1-3H3,(H,64,65)(H,66,67)/t40-,72-/m0/s1.

What are the key properties of 1-[(3R)-3-[[4-[(2S)-3-[4-[4-[3-[4-carboxy-2-(4-chlorophenyl)-5-methyl-1-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-2-yl]-2-nitrophenyl]methyl]-4-phenylsulfanylbutyl]piperidine-4-carboxylic acid?

1-[(3R)-3-[[4-[(2S)-3-[4-[4-[3-[4-carboxy-2-(4-chlorophenyl)-5-methyl-1-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-2-yl]-2-nitrophenyl]methyl]-4-phenylsulfanylbutyl]piperidine-4-carboxylic acid has a molecular weight of 1045.64 g/mol, XLogP of 11.79, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[[4-[(2S)-3-[4-[4-[3-[4-carboxy-2-(4-chlorophenyl)-5-methyl-1-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-2-yl]-2-nitrophenyl]methyl]-4-phenylsulfanylbutyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 161192450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).