5-(4-chlorophenyl)-4-[3-[4-[4-[(2S)-2-[4-[[4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]-2-oxo-1,3,2λ5-oxazaphosphol-3-yl]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid

C54H59ClN7O7PS — CID 174995509

About 5-(4-chlorophenyl)-4-[3-[4-[4-[(2S)-2-[4-[[4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]-2-oxo-1,3,2λ5-oxazaphosphol-3-yl]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid

5-(4-chlorophenyl)-4-[3-[4-[4-[(2S)-2-[4-[[4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]-2-oxo-1,3,2λ5-oxazaphosphol-3-yl]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid (PubChem CID 174995509) has the molecular formula C54H59ClN7O7PS and a molecular weight of 1016.60 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-[3-[4-[4-[(2S)-2-[4-[[4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]-2-oxo-1,3,2λ5-oxazaphosphol-3-yl]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-4-[3-[4-[4-[(2S)-2-[4-[[4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]-2-oxo-1,3,2λ5-oxazaphosphol-3-yl]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid
• PubChem CID: 174995509
• Molecular Formula: C54H59ClN7O7PS
• Molecular Weight: 1016.60 g/mol
• Exact Mass: 1015.36
• IUPAC Name: 5-(4-chlorophenyl)-4-[3-[4-[4-[(2S)-2-[4-[[4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]-2-oxo-1,3,2λ5-oxazaphosphol-3-yl]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid
• SMILES: Cc1c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(N5C=CO[P@@]5(=O)c5ccc(NC(CCN6CCC(O)CC6)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C(C)C
• InChI: InChI=1S/C54H59ClN7O7PS/c1-37(2)61-38(3)51(54(64)65)52(53(61)39-12-14-41(55)15-13-39)40-8-7-9-45(34-40)59-30-28-58(29-31-59)43-16-18-44(19-17-43)60-32-33-69-70(60,68)47-20-21-49(50(35-47)62(66)67)56-42(36-71-48-10-5-4-6-11-48)22-25-57-26-23-46(63)24-27-57/h4-21,32-35,37,42,46,56,63H,22-31,36H2,1-3H3,(H,64,65)/t42?,70-/m0/s1
• InChIKey: AXNQUIRSPVILQJ-TTWDEHKVSA-N
• XLogP: 11.54
• TPSA: 156.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1016.60
LogP ≤ 5	11.54
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)-4-[3-[4-[4-[(2S)-2-[4-[[4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]-2-oxo-1,3,2λ5-oxazaphosphol-3-yl]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid?

The IUPAC name of 5-(4-chlorophenyl)-4-[3-[4-[4-[(2S)-2-[4-[[4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]-2-oxo-1,3,2λ5-oxazaphosphol-3-yl]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid (CID 174995509) is 5-(4-chlorophenyl)-4-[3-[4-[4-[(2S)-2-[4-[[4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]-2-oxo-1,3,2λ5-oxazaphosphol-3-yl]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid.

What is the SMILES notation for 5-(4-chlorophenyl)-4-[3-[4-[4-[(2S)-2-[4-[[4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]-2-oxo-1,3,2λ5-oxazaphosphol-3-yl]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid?

The canonical SMILES for 5-(4-chlorophenyl)-4-[3-[4-[4-[(2S)-2-[4-[[4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]-2-oxo-1,3,2λ5-oxazaphosphol-3-yl]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid is Cc1c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(N5C=CO[P@@]5(=O)c5ccc(NC(CCN6CCC(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)-4-[3-[4-[4-[(2S)-2-[4-[[4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]-2-oxo-1,3,2λ5-oxazaphosphol-3-yl]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid?

The InChIKey is AXNQUIRSPVILQJ-TTWDEHKVSA-N. The full InChI is InChI=1S/C54H59ClN7O7PS/c1-37(2)61-38(3)51(54(64)65)52(53(61)39-12-14-41(55)15-13-39)40-8-7-9-45(34-40)59-30-28-58(29-31-59)43-16-18-44(19-17-43)60-32-33-69-70(60,68)47-20-21-49(50(35-47)62(66)67)56-42(36-71-48-10-5-4-6-11-48)22-25-57-26-23-46(63)24-27-57/h4-21,32-35,37,42,46,56,63H,22-31,36H2,1-3H3,(H,64,65)/t42?,70-/m0/s1.

What are the key properties of 5-(4-chlorophenyl)-4-[3-[4-[4-[(2S)-2-[4-[[4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]-2-oxo-1,3,2λ5-oxazaphosphol-3-yl]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid?

5-(4-chlorophenyl)-4-[3-[4-[4-[(2S)-2-[4-[[4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]-2-oxo-1,3,2λ5-oxazaphosphol-3-yl]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid has a molecular weight of 1016.60 g/mol, XLogP of 11.54, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-4-[3-[4-[4-[(2S)-2-[4-[[4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]-2-oxo-1,3,2λ5-oxazaphosphol-3-yl]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid is sourced from PubChem (CID 174995509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).