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

C55H63ClN7O8PS2 — CID 162346926

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

1-[(3S)-3-[4-[(2R)-3-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-2-yl]-2-nitroanilino]-4-phenylsulfanylbutyl]piperidine-4-carboxylic acid (PubChem CID 162346926) has the molecular formula C55H63ClN7O8PS2 and a molecular weight of 1080.71 g/mol. Its IUPAC name is 1-[(3S)-3-[4-[(2R)-3-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-2-yl]-2-nitroanilino]-4-phenylsulfanylbutyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(3S)-3-[4-[(2R)-3-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-2-yl]-2-nitroanilino]-4-phenylsulfanylbutyl]piperidine-4-carboxylic acid
• PubChem CID: 162346926
• Molecular Formula: C55H63ClN7O8PS2
• Molecular Weight: 1080.71 g/mol
• Exact Mass: 1079.36
• IUPAC Name: 1-[(3S)-3-[4-[(2R)-3-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-2-yl]-2-nitroanilino]-4-phenylsulfanylbutyl]piperidine-4-carboxylic acid
• SMILES: Cc1c(S(C)(=O)=O)c(-c2cccc(N3CCN(c4ccc(N5CCO[P@]5(=O)c5ccc(N[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/C55H63ClN7O8PS2/c1-38(2)62-39(3)54(74(4,69)70)52(53(62)40-13-15-43(56)16-14-40)42-9-8-10-47(35-42)60-31-29-59(30-32-60)45-17-19-46(20-18-45)61-33-34-71-72(61,68)48-21-22-50(51(36-48)63(66)67)57-44(37-73-49-11-6-5-7-12-49)25-28-58-26-23-41(24-27-58)55(64)65/h5-22,35-36,38,41,44,57H,23-34,37H2,1-4H3,(H,64,65)/t44-,72+/m0/s1
• InChIKey: ORSLZMRSHKZRHN-DVBCWFSYSA-N
• XLogP: 11.12
• TPSA: 170.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1080.71
LogP ≤ 5	11.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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

The IUPAC name of 1-[(3S)-3-[4-[(2R)-3-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-2-yl]-2-nitroanilino]-4-phenylsulfanylbutyl]piperidine-4-carboxylic acid (CID 162346926) is 1-[(3S)-3-[4-[(2R)-3-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-2-yl]-2-nitroanilino]-4-phenylsulfanylbutyl]piperidine-4-carboxylic acid.

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

The canonical SMILES for 1-[(3S)-3-[4-[(2R)-3-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-2-yl]-2-nitroanilino]-4-phenylsulfanylbutyl]piperidine-4-carboxylic acid is Cc1c(S(C)(=O)=O)c(-c2cccc(N3CCN(c4ccc(N5CCO[P@]5(=O)c5ccc(N[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-[(3S)-3-[4-[(2R)-3-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-2-yl]-2-nitroanilino]-4-phenylsulfanylbutyl]piperidine-4-carboxylic acid?

The InChIKey is ORSLZMRSHKZRHN-DVBCWFSYSA-N. The full InChI is InChI=1S/C55H63ClN7O8PS2/c1-38(2)62-39(3)54(74(4,69)70)52(53(62)40-13-15-43(56)16-14-40)42-9-8-10-47(35-42)60-31-29-59(30-32-60)45-17-19-46(20-18-45)61-33-34-71-72(61,68)48-21-22-50(51(36-48)63(66)67)57-44(37-73-49-11-6-5-7-12-49)25-28-58-26-23-41(24-27-58)55(64)65/h5-22,35-36,38,41,44,57H,23-34,37H2,1-4H3,(H,64,65)/t44-,72+/m0/s1.

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

1-[(3S)-3-[4-[(2R)-3-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-2-yl]-2-nitroanilino]-4-phenylsulfanylbutyl]piperidine-4-carboxylic acid has a molecular weight of 1080.71 g/mol, XLogP of 11.12, 18 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[4-[(2R)-3-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]phenyl]piperazin-1-yl]phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-2-yl]-2-nitroanilino]-4-phenylsulfanylbutyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 162346926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).