5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[[3-methylsulfonyl-4-[[1-phenylsulfanyl-4-(4-phosphonooxypiperidin-1-yl)butan-2-yl]amino]phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid

C53H62ClN6O10PS3 — CID 175094492

About 5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[[3-methylsulfonyl-4-[[1-phenylsulfanyl-4-(4-phosphonooxypiperidin-1-yl)butan-2-yl]amino]phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid

5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[[3-methylsulfonyl-4-[[1-phenylsulfanyl-4-(4-phosphonooxypiperidin-1-yl)butan-2-yl]amino]phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid (PubChem CID 175094492) has the molecular formula C53H62ClN6O10PS3 and a molecular weight of 1105.74 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[[3-methylsulfonyl-4-[[1-phenylsulfanyl-4-(4-phosphonooxypiperidin-1-yl)butan-2-yl]amino]phenyl]sulfonylamino]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-[[3-methylsulfonyl-4-[[1-phenylsulfanyl-4-(4-phosphonooxypiperidin-1-yl)butan-2-yl]amino]phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid
• PubChem CID: 175094492
• Molecular Formula: C53H62ClN6O10PS3
• Molecular Weight: 1105.74 g/mol
• Exact Mass: 1104.31
• IUPAC Name: 5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[[3-methylsulfonyl-4-[[1-phenylsulfanyl-4-(4-phosphonooxypiperidin-1-yl)butan-2-yl]amino]phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid
• SMILES: Cc1c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(NC(CCN6CCC(OP(=O)(O)O)CC6)CSc6ccccc6)c(S(C)(=O)=O)c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C(C)C
• InChI: InChI=1S/C53H62ClN6O10PS3/c1-36(2)60-37(3)50(53(61)62)51(52(60)38-13-15-40(54)16-14-38)39-9-8-10-44(33-39)59-31-29-58(30-32-59)43-19-17-41(18-20-43)56-74(68,69)47-21-22-48(49(34-47)73(4,66)67)55-42(35-72-46-11-6-5-7-12-46)23-26-57-27-24-45(25-28-57)70-71(63,64)65/h5-22,33-34,36,42,45,55-56H,23-32,35H2,1-4H3,(H,61,62)(H2,63,64,65)
• InChIKey: GRBAHYQXDLXQAT-UHFFFAOYSA-N
• XLogP: 10.13
• TPSA: 211.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1105.74
LogP ≤ 5	10.13
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)-2-methyl-4-[3-[4-[4-[[3-methylsulfonyl-4-[[1-phenylsulfanyl-4-(4-phosphonooxypiperidin-1-yl)butan-2-yl]amino]phenyl]sulfonylamino]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-[[3-methylsulfonyl-4-[[1-phenylsulfanyl-4-(4-phosphonooxypiperidin-1-yl)butan-2-yl]amino]phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid (CID 175094492) is 5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[[3-methylsulfonyl-4-[[1-phenylsulfanyl-4-(4-phosphonooxypiperidin-1-yl)butan-2-yl]amino]phenyl]sulfonylamino]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-[[3-methylsulfonyl-4-[[1-phenylsulfanyl-4-(4-phosphonooxypiperidin-1-yl)butan-2-yl]amino]phenyl]sulfonylamino]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-[[3-methylsulfonyl-4-[[1-phenylsulfanyl-4-(4-phosphonooxypiperidin-1-yl)butan-2-yl]amino]phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid is Cc1c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(NC(CCN6CCC(OP(=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-[[3-methylsulfonyl-4-[[1-phenylsulfanyl-4-(4-phosphonooxypiperidin-1-yl)butan-2-yl]amino]phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid?

The InChIKey is GRBAHYQXDLXQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H62ClN6O10PS3/c1-36(2)60-37(3)50(53(61)62)51(52(60)38-13-15-40(54)16-14-38)39-9-8-10-44(33-39)59-31-29-58(30-32-59)43-19-17-41(18-20-43)56-74(68,69)47-21-22-48(49(34-47)73(4,66)67)55-42(35-72-46-11-6-5-7-12-46)23-26-57-27-24-45(25-28-57)70-71(63,64)65/h5-22,33-34,36,42,45,55-56H,23-32,35H2,1-4H3,(H,61,62)(H2,63,64,65).

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

5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[[3-methylsulfonyl-4-[[1-phenylsulfanyl-4-(4-phosphonooxypiperidin-1-yl)butan-2-yl]amino]phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid has a molecular weight of 1105.74 g/mol, XLogP of 10.13, 20 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[[3-methylsulfonyl-4-[[1-phenylsulfanyl-4-(4-phosphonooxypiperidin-1-yl)butan-2-yl]amino]phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid is sourced from PubChem (CID 175094492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).