5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[(2S)-2-[3-nitro-4-[(2R)-2-(phenylsulfanylmethyl)-4-(4-phosphonooxypiperidin-1-yl)butyl]phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid

C55H63ClN6O10P2S — CID 157158939

About 5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[(2S)-2-[3-nitro-4-[(2R)-2-(phenylsulfanylmethyl)-4-(4-phosphonooxypiperidin-1-yl)butyl]phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid

5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[(2S)-2-[3-nitro-4-[(2R)-2-(phenylsulfanylmethyl)-4-(4-phosphonooxypiperidin-1-yl)butyl]phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid (PubChem CID 157158939) has the molecular formula C55H63ClN6O10P2S and a molecular weight of 1097.61 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[(2S)-2-[3-nitro-4-[(2R)-2-(phenylsulfanylmethyl)-4-(4-phosphonooxypiperidin-1-yl)butyl]phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[(2S)-2-[3-nitro-4-[(2R)-2-(phenylsulfanylmethyl)-4-(4-phosphonooxypiperidin-1-yl)butyl]phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid
• PubChem CID: 157158939
• Molecular Formula: C55H63ClN6O10P2S
• Molecular Weight: 1097.61 g/mol
• Exact Mass: 1096.35
• IUPAC Name: 5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[(2S)-2-[3-nitro-4-[(2R)-2-(phenylsulfanylmethyl)-4-(4-phosphonooxypiperidin-1-yl)butyl]phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid
• SMILES: Cc1c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(N5CCO[P@@]5(=O)c5ccc(C[C@H](CCN6CCC(OP(=O)(O)O)CC6)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C(C)C
• InChI: InChI=1S/C55H63ClN6O10P2S/c1-38(2)61-39(3)52(55(63)64)53(54(61)41-12-15-44(56)16-13-41)43-8-7-9-47(35-43)59-30-28-58(29-31-59)45-17-19-46(20-18-45)60-32-33-71-73(60,67)49-21-14-42(51(36-49)62(65)66)34-40(37-75-50-10-5-4-6-11-50)22-25-57-26-23-48(24-27-57)72-74(68,69)70/h4-21,35-36,38,40,48H,22-34,37H2,1-3H3,(H,63,64)(H2,68,69,70)/t40-,73-/m0/s1
• InChIKey: KQJGOVTUIQLTAU-SLSATXIASA-N
• XLogP: 11.57
• TPSA: 191.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1097.61
LogP ≤ 5	11.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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 5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[(2S)-2-[3-nitro-4-[(2R)-2-(phenylsulfanylmethyl)-4-(4-phosphonooxypiperidin-1-yl)butyl]phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid?

The IUPAC name of 5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[(2S)-2-[3-nitro-4-[(2R)-2-(phenylsulfanylmethyl)-4-(4-phosphonooxypiperidin-1-yl)butyl]phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid (CID 157158939) is 5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[(2S)-2-[3-nitro-4-[(2R)-2-(phenylsulfanylmethyl)-4-(4-phosphonooxypiperidin-1-yl)butyl]phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid.

What is the SMILES notation for 5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[(2S)-2-[3-nitro-4-[(2R)-2-(phenylsulfanylmethyl)-4-(4-phosphonooxypiperidin-1-yl)butyl]phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid?

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

What is the InChIKey of 5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[(2S)-2-[3-nitro-4-[(2R)-2-(phenylsulfanylmethyl)-4-(4-phosphonooxypiperidin-1-yl)butyl]phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid?

The InChIKey is KQJGOVTUIQLTAU-SLSATXIASA-N. The full InChI is InChI=1S/C55H63ClN6O10P2S/c1-38(2)61-39(3)52(55(63)64)53(54(61)41-12-15-44(56)16-13-41)43-8-7-9-47(35-43)59-30-28-58(29-31-59)45-17-19-46(20-18-45)60-32-33-71-73(60,67)49-21-14-42(51(36-49)62(65)66)34-40(37-75-50-10-5-4-6-11-50)22-25-57-26-23-48(24-27-57)72-74(68,69)70/h4-21,35-36,38,40,48H,22-34,37H2,1-3H3,(H,63,64)(H2,68,69,70)/t40-,73-/m0/s1.

What are the key properties of 5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[(2S)-2-[3-nitro-4-[(2R)-2-(phenylsulfanylmethyl)-4-(4-phosphonooxypiperidin-1-yl)butyl]phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid?

5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[(2S)-2-[3-nitro-4-[(2R)-2-(phenylsulfanylmethyl)-4-(4-phosphonooxypiperidin-1-yl)butyl]phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid has a molecular weight of 1097.61 g/mol, XLogP of 11.57, 19 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[(2S)-2-[3-nitro-4-[(2R)-2-(phenylsulfanylmethyl)-4-(4-phosphonooxypiperidin-1-yl)butyl]phenyl]-2-oxo-1,3,2λ5-oxazaphospholidin-3-yl]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid is sourced from PubChem (CID 157158939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).