5-(4-chlorophenyl)-4-[3-fluoro-5-[4-[4-[[4-[[(2R)-1-phenylsulfanyl-4-[4-(phosphonooxymethyl)piperidin-1-yl]butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid

C54H60ClF4N6O10PS3 — CID 153296880

About 5-(4-chlorophenyl)-4-[3-fluoro-5-[4-[4-[[4-[[(2R)-1-phenylsulfanyl-4-[4-(phosphonooxymethyl)piperidin-1-yl]butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid

5-(4-chlorophenyl)-4-[3-fluoro-5-[4-[4-[[4-[[(2R)-1-phenylsulfanyl-4-[4-(phosphonooxymethyl)piperidin-1-yl]butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid (PubChem CID 153296880) has the molecular formula C54H60ClF4N6O10PS3 and a molecular weight of 1191.73 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-[3-fluoro-5-[4-[4-[[4-[[(2R)-1-phenylsulfanyl-4-[4-(phosphonooxymethyl)piperidin-1-yl]butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-4-[3-fluoro-5-[4-[4-[[4-[[(2R)-1-phenylsulfanyl-4-[4-(phosphonooxymethyl)piperidin-1-yl]butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid
• PubChem CID: 153296880
• Molecular Formula: C54H60ClF4N6O10PS3
• Molecular Weight: 1191.73 g/mol
• Exact Mass: 1190.29
• IUPAC Name: 5-(4-chlorophenyl)-4-[3-fluoro-5-[4-[4-[[4-[[(2R)-1-phenylsulfanyl-4-[4-(phosphonooxymethyl)piperidin-1-yl]butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid
• SMILES: Cc1c(C(=O)O)c(-c2cc(F)cc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN6CCC(COP(=O)(O)O)CC6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C(C)C
• InChI: InChI=1S/C54H60ClF4N6O10PS3/c1-35(2)65-36(3)50(53(66)67)51(52(65)38-9-11-40(55)12-10-38)39-29-41(56)31-45(30-39)64-27-25-63(26-28-64)44-15-13-42(14-16-44)61-79(73,74)47-17-18-48(49(32-47)78(71,72)54(57,58)59)60-43(34-77-46-7-5-4-6-8-46)21-24-62-22-19-37(20-23-62)33-75-76(68,69)70/h4-18,29-32,35,37,43,60-61H,19-28,33-34H2,1-3H3,(H,66,67)(H2,68,69,70)/t43-/m1/s1
• InChIKey: VVYTUZZJIYLDKE-VZUYHUTRSA-N
• XLogP: 11.41
• TPSA: 211.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1191.73
LogP ≤ 5	11.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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)-4-[3-fluoro-5-[4-[4-[[4-[[(2R)-1-phenylsulfanyl-4-[4-(phosphonooxymethyl)piperidin-1-yl]butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid?

The IUPAC name of 5-(4-chlorophenyl)-4-[3-fluoro-5-[4-[4-[[4-[[(2R)-1-phenylsulfanyl-4-[4-(phosphonooxymethyl)piperidin-1-yl]butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid (CID 153296880) is 5-(4-chlorophenyl)-4-[3-fluoro-5-[4-[4-[[4-[[(2R)-1-phenylsulfanyl-4-[4-(phosphonooxymethyl)piperidin-1-yl]butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]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-fluoro-5-[4-[4-[[4-[[(2R)-1-phenylsulfanyl-4-[4-(phosphonooxymethyl)piperidin-1-yl]butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid?

The canonical SMILES for 5-(4-chlorophenyl)-4-[3-fluoro-5-[4-[4-[[4-[[(2R)-1-phenylsulfanyl-4-[4-(phosphonooxymethyl)piperidin-1-yl]butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid is Cc1c(C(=O)O)c(-c2cc(F)cc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN6CCC(COP(=O)(O)O)CC6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C(C)C.

What is the InChIKey of 5-(4-chlorophenyl)-4-[3-fluoro-5-[4-[4-[[4-[[(2R)-1-phenylsulfanyl-4-[4-(phosphonooxymethyl)piperidin-1-yl]butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid?

The InChIKey is VVYTUZZJIYLDKE-VZUYHUTRSA-N. The full InChI is InChI=1S/C54H60ClF4N6O10PS3/c1-35(2)65-36(3)50(53(66)67)51(52(65)38-9-11-40(55)12-10-38)39-29-41(56)31-45(30-39)64-27-25-63(26-28-64)44-15-13-42(14-16-44)61-79(73,74)47-17-18-48(49(32-47)78(71,72)54(57,58)59)60-43(34-77-46-7-5-4-6-8-46)21-24-62-22-19-37(20-23-62)33-75-76(68,69)70/h4-18,29-32,35,37,43,60-61H,19-28,33-34H2,1-3H3,(H,66,67)(H2,68,69,70)/t43-/m1/s1.

What are the key properties of 5-(4-chlorophenyl)-4-[3-fluoro-5-[4-[4-[[4-[[(2R)-1-phenylsulfanyl-4-[4-(phosphonooxymethyl)piperidin-1-yl]butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid?

5-(4-chlorophenyl)-4-[3-fluoro-5-[4-[4-[[4-[[(2R)-1-phenylsulfanyl-4-[4-(phosphonooxymethyl)piperidin-1-yl]butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid has a molecular weight of 1191.73 g/mol, XLogP of 11.41, 21 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-4-[3-fluoro-5-[4-[4-[[4-[[(2R)-1-phenylsulfanyl-4-[4-(phosphonooxymethyl)piperidin-1-yl]butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-2-methyl-1-propan-2-ylpyrrole-3-carboxylic acid is sourced from PubChem (CID 153296880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).