[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]piperidin-4-yl]methanol

C55H64ClFN7O7PS2 — CID 147874210

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]piperidin-4-yl]methanol

[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]piperidin-4-yl]methanol (PubChem CID 147874210) has the molecular formula C55H64ClFN7O7PS2 and a molecular weight of 1084.72 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]piperidin-4-yl]methanol.

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]piperidin-4-yl]methanol
• PubChem CID: 147874210
• Molecular Formula: C55H64ClFN7O7PS2
• Molecular Weight: 1084.72 g/mol
• Exact Mass: 1083.37
• 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]piperidin-4-yl]methanol
• SMILES: Cc1c(S(C)(=O)=O)c(-c2cc(F)cc(N3CCN(c4ccc(N5CCO[P@@]5(=O)c5ccc(N[C@H](CCN6CCC(CO)CC6)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C(C)C
• InChI: InChI=1S/C55H64ClFN7O7PS2/c1-38(2)63-39(3)55(74(4,69)70)53(54(63)41-10-12-43(56)13-11-41)42-32-44(57)34-48(33-42)61-28-26-60(27-29-61)46-14-16-47(17-15-46)62-30-31-71-72(62,68)49-18-19-51(52(35-49)64(66)67)58-45(37-73-50-8-6-5-7-9-50)22-25-59-23-20-40(36-65)21-24-59/h5-19,32-35,38,40,45,58,65H,20-31,36-37H2,1-4H3/t45-,72+/m1/s1
• InChIKey: HZEVETMHTRUXDP-CSAMRVMCSA-N
• XLogP: 11.16
• TPSA: 153.73 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	1084.72
LogP ≤ 5	11.16
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]piperidin-4-yl]methanol?

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]piperidin-4-yl]methanol (CID 147874210) 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]piperidin-4-yl]methanol.

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]piperidin-4-yl]methanol?

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]piperidin-4-yl]methanol is Cc1c(S(C)(=O)=O)c(-c2cc(F)cc(N3CCN(c4ccc(N5CCO[P@@]5(=O)c5ccc(N[C@H](CCN6CCC(CO)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]piperidin-4-yl]methanol?

The InChIKey is HZEVETMHTRUXDP-CSAMRVMCSA-N. The full InChI is InChI=1S/C55H64ClFN7O7PS2/c1-38(2)63-39(3)55(74(4,69)70)53(54(63)41-10-12-43(56)13-11-41)42-32-44(57)34-48(33-42)61-28-26-60(27-29-61)46-14-16-47(17-15-46)62-30-31-71-72(62,68)49-18-19-51(52(35-49)64(66)67)58-45(37-73-50-8-6-5-7-9-50)22-25-59-23-20-40(36-65)21-24-59/h5-19,32-35,38,40,45,58,65H,20-31,36-37H2,1-4H3/t45-,72+/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]piperidin-4-yl]methanol?

[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]piperidin-4-yl]methanol has a molecular weight of 1084.72 g/mol, XLogP of 11.16, 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]piperidin-4-yl]methanol is sourced from PubChem (CID 147874210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).