5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[(2S)-2-[3-nitro-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

C56H65ClN6O10P2S — CID 157463939

About 5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[(2S)-2-[3-nitro-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-[(2S)-2-[3-nitro-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 157463939) has the molecular formula C56H65ClN6O10P2S and a molecular weight of 1111.64 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-(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-[(2S)-2-[3-nitro-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: 157463939
• Molecular Formula: C56H65ClN6O10P2S
• Molecular Weight: 1111.64 g/mol
• Exact Mass: 1110.36
• IUPAC Name: 5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[(2S)-2-[3-nitro-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([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C(C)C
• InChI: InChI=1S/C56H65ClN6O10P2S/c1-39(2)62-40(3)53(56(64)65)54(55(62)43-12-15-46(57)16-13-43)45-8-7-9-49(35-45)60-30-28-59(29-31-60)47-17-19-48(20-18-47)61-32-33-72-74(61,68)50-21-14-44(52(36-50)63(66)67)34-42(38-76-51-10-5-4-6-11-51)24-27-58-25-22-41(23-26-58)37-73-75(69,70)71/h4-21,35-36,39,41-42H,22-34,37-38H2,1-3H3,(H,64,65)(H2,69,70,71)/t42-,74-/m0/s1
• InChIKey: DSFVQDYQVISOOK-KMTIBLEMSA-N
• XLogP: 11.82
• TPSA: 191.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1111.64
LogP ≤ 5	11.82
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-(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-[(2S)-2-[3-nitro-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 157463939) is 5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[(2S)-2-[3-nitro-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-[(2S)-2-[3-nitro-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-[(2S)-2-[3-nitro-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([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-(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 DSFVQDYQVISOOK-KMTIBLEMSA-N. The full InChI is InChI=1S/C56H65ClN6O10P2S/c1-39(2)62-40(3)53(56(64)65)54(55(62)43-12-15-46(57)16-13-43)45-8-7-9-49(35-45)60-30-28-59(29-31-60)47-17-19-48(20-18-47)61-32-33-72-74(61,68)50-21-14-44(52(36-50)63(66)67)34-42(38-76-51-10-5-4-6-11-51)24-27-58-25-22-41(23-26-58)37-73-75(69,70)71/h4-21,35-36,39,41-42H,22-34,37-38H2,1-3H3,(H,64,65)(H2,69,70,71)/t42-,74-/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-(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-[(2S)-2-[3-nitro-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 1111.64 g/mol, XLogP of 11.82, 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-[(2S)-2-[3-nitro-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 157463939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).