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

C57H68ClN5O10P2S2 — CID 158406460

About 5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[(2R)-2-[3-methylsulfonyl-4-[(2R)-2-(phenylsulfanylmethyl)-4-[4-(phosphonooxymethyl)piperidin-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-[(2R)-2-[3-methylsulfonyl-4-[(2R)-2-(phenylsulfanylmethyl)-4-[4-(phosphonooxymethyl)piperidin-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 158406460) has the molecular formula C57H68ClN5O10P2S2 and a molecular weight of 1144.73 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[(2R)-2-[3-methylsulfonyl-4-[(2R)-2-(phenylsulfanylmethyl)-4-[4-(phosphonooxymethyl)piperidin-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-[(2R)-2-[3-methylsulfonyl-4-[(2R)-2-(phenylsulfanylmethyl)-4-[4-(phosphonooxymethyl)piperidin-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: 158406460
• Molecular Formula: C57H68ClN5O10P2S2
• Molecular Weight: 1144.73 g/mol
• Exact Mass: 1143.36
• IUPAC Name: 5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[(2R)-2-[3-methylsulfonyl-4-[(2R)-2-(phenylsulfanylmethyl)-4-[4-(phosphonooxymethyl)piperidin-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(COP(=O)(O)O)CC6)CSc6ccccc6)c(S(C)(=O)=O)c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C(C)C
• InChI: InChI=1S/C57H68ClN5O10P2S2/c1-40(2)63-41(3)54(57(64)65)55(56(63)44-13-16-47(58)17-14-44)46-9-8-10-50(36-46)61-31-29-60(30-32-61)48-18-20-49(21-19-48)62-33-34-72-74(62,66)51-22-15-45(53(37-51)77(4,70)71)35-43(39-76-52-11-6-5-7-12-52)25-28-59-26-23-42(24-27-59)38-73-75(67,68)69/h5-22,36-37,40,42-43H,23-35,38-39H2,1-4H3,(H,64,65)(H2,67,68,69)/t43-,74+/m0/s1
• InChIKey: GYTKFLYREWOWKR-JRMGHFNTSA-N
• XLogP: 11.31
• TPSA: 182.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1144.73
LogP ≤ 5	11.31
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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[(2R)-2-[3-methylsulfonyl-4-[(2R)-2-(phenylsulfanylmethyl)-4-[4-(phosphonooxymethyl)piperidin-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-[(2R)-2-[3-methylsulfonyl-4-[(2R)-2-(phenylsulfanylmethyl)-4-[4-(phosphonooxymethyl)piperidin-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 158406460) is 5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[(2R)-2-[3-methylsulfonyl-4-[(2R)-2-(phenylsulfanylmethyl)-4-[4-(phosphonooxymethyl)piperidin-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-[(2R)-2-[3-methylsulfonyl-4-[(2R)-2-(phenylsulfanylmethyl)-4-[4-(phosphonooxymethyl)piperidin-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-[(2R)-2-[3-methylsulfonyl-4-[(2R)-2-(phenylsulfanylmethyl)-4-[4-(phosphonooxymethyl)piperidin-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(COP(=O)(O)O)CC6)CSc6ccccc6)c(S(C)(=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-[(2R)-2-[3-methylsulfonyl-4-[(2R)-2-(phenylsulfanylmethyl)-4-[4-(phosphonooxymethyl)piperidin-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 GYTKFLYREWOWKR-JRMGHFNTSA-N. The full InChI is InChI=1S/C57H68ClN5O10P2S2/c1-40(2)63-41(3)54(57(64)65)55(56(63)44-13-16-47(58)17-14-44)46-9-8-10-50(36-46)61-31-29-60(30-32-61)48-18-20-49(21-19-48)62-33-34-72-74(62,66)51-22-15-45(53(37-51)77(4,70)71)35-43(39-76-52-11-6-5-7-12-52)25-28-59-26-23-42(24-27-59)38-73-75(67,68)69/h5-22,36-37,40,42-43H,23-35,38-39H2,1-4H3,(H,64,65)(H2,67,68,69)/t43-,74+/m0/s1.

What are the key properties of 5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[(2R)-2-[3-methylsulfonyl-4-[(2R)-2-(phenylsulfanylmethyl)-4-[4-(phosphonooxymethyl)piperidin-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-[(2R)-2-[3-methylsulfonyl-4-[(2R)-2-(phenylsulfanylmethyl)-4-[4-(phosphonooxymethyl)piperidin-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 1144.73 g/mol, XLogP of 11.31, 20 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-[(2R)-2-[3-methylsulfonyl-4-[(2R)-2-(phenylsulfanylmethyl)-4-[4-(phosphonooxymethyl)piperidin-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 158406460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).