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

C55H62ClFN7O8PS2 — CID 149499320

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

1-[(3R)-3-[4-[(2S)-3-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-2-yl]-2-nitroanilino]-4-phenylsulfanylbutyl]piperidine-4-carboxylic acid (PubChem CID 149499320) has the molecular formula C55H62ClFN7O8PS2 and a molecular weight of 1098.70 g/mol. Its IUPAC name is 1-[(3R)-3-[4-[(2S)-3-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]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-[(3R)-3-[4-[(2S)-3-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-2-yl]-2-nitroanilino]-4-phenylsulfanylbutyl]piperidine-4-carboxylic acid
• PubChem CID: 149499320
• Molecular Formula: C55H62ClFN7O8PS2
• Molecular Weight: 1098.70 g/mol
• Exact Mass: 1097.35
• IUPAC Name: 1-[(3R)-3-[4-[(2S)-3-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]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(-c2cc(F)cc(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/C55H62ClFN7O8PS2/c1-37(2)63-38(3)54(75(4,70)71)52(53(63)39-10-12-42(56)13-11-39)41-32-43(57)34-47(33-41)61-28-26-60(27-29-61)45-14-16-46(17-15-45)62-30-31-72-73(62,69)48-18-19-50(51(35-48)64(67)68)58-44(36-74-49-8-6-5-7-9-49)22-25-59-23-20-40(21-24-59)55(65)66/h5-19,32-35,37,40,44,58H,20-31,36H2,1-4H3,(H,65,66)/t44-,73+/m1/s1
• InChIKey: ZGRHVEQFYIGRNM-LPHFFIARSA-N
• XLogP: 11.26
• TPSA: 170.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1098.70
LogP ≤ 5	11.26
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-[(3R)-3-[4-[(2S)-3-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]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-[(3R)-3-[4-[(2S)-3-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-2-yl]-2-nitroanilino]-4-phenylsulfanylbutyl]piperidine-4-carboxylic acid (CID 149499320) is 1-[(3R)-3-[4-[(2S)-3-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]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-[(3R)-3-[4-[(2S)-3-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]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-[(3R)-3-[4-[(2S)-3-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]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(-c2cc(F)cc(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-[(3R)-3-[4-[(2S)-3-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]piperazin-1-yl]phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-2-yl]-2-nitroanilino]-4-phenylsulfanylbutyl]piperidine-4-carboxylic acid?

The InChIKey is ZGRHVEQFYIGRNM-LPHFFIARSA-N. The full InChI is InChI=1S/C55H62ClFN7O8PS2/c1-37(2)63-38(3)54(75(4,70)71)52(53(63)39-10-12-42(56)13-11-39)41-32-43(57)34-47(33-41)61-28-26-60(27-29-61)45-14-16-46(17-15-45)62-30-31-72-73(62,69)48-18-19-50(51(35-48)64(67)68)58-44(36-74-49-8-6-5-7-9-49)22-25-59-23-20-40(21-24-59)55(65)66/h5-19,32-35,37,40,44,58H,20-31,36H2,1-4H3,(H,65,66)/t44-,73+/m1/s1.

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

1-[(3R)-3-[4-[(2S)-3-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]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 1098.70 g/mol, XLogP of 11.26, 18 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[4-[(2S)-3-[4-[4-[3-[2-(4-chlorophenyl)-5-methyl-4-methylsulfonyl-1-propan-2-ylpyrrol-3-yl]-5-fluorophenyl]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 149499320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).