2-chloro-5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-methylpyrrole-3-carboxylic acid

C50H51Cl2F3N6O7S3 — CID 59053756

About 2-chloro-5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-methylpyrrole-3-carboxylic acid

2-chloro-5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-methylpyrrole-3-carboxylic acid (PubChem CID 59053756) has the molecular formula C50H51Cl2F3N6O7S3 and a molecular weight of 1072.09 g/mol. Its IUPAC name is 2-chloro-5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-methylpyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-chloro-5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-methylpyrrole-3-carboxylic acid
• PubChem CID: 59053756
• Molecular Formula: C50H51Cl2F3N6O7S3
• Molecular Weight: 1072.09 g/mol
• Exact Mass: 1070.23
• IUPAC Name: 2-chloro-5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-methylpyrrole-3-carboxylic acid
• SMILES: Cn1c(Cl)c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN6CCC(O)CC6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)c1-c1ccc(Cl)cc1
• InChI: InChI=1S/C50H51Cl2F3N6O7S3/c1-58-47(33-10-12-35(51)13-11-33)45(46(48(58)52)49(63)64)34-6-5-7-39(30-34)61-28-26-60(27-29-61)38-16-14-36(15-17-38)57-71(67,68)42-18-19-43(44(31-42)70(65,66)50(53,54)55)56-37(32-69-41-8-3-2-4-9-41)20-23-59-24-21-40(62)22-25-59/h2-19,30-31,37,40,56-57,62H,20-29,32H2,1H3,(H,63,64)/t37-/m1/s1
• InChIKey: ASLVLIZLRVSKHC-DIPNUNPCSA-N
• XLogP: 10.20
• TPSA: 164.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1072.09
LogP ≤ 5	10.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-methylpyrrole-3-carboxylic acid?

The IUPAC name of 2-chloro-5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-methylpyrrole-3-carboxylic acid (CID 59053756) is 2-chloro-5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-methylpyrrole-3-carboxylic acid.

What is the SMILES notation for 2-chloro-5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-methylpyrrole-3-carboxylic acid?

The canonical SMILES for 2-chloro-5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-methylpyrrole-3-carboxylic acid is Cn1c(Cl)c(C(=O)O)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN6CCC(O)CC6)CSc6ccccc6)c(S(=O)(=O)C(F)(F)F)c5)cc4)CC3)c2)c1-c1ccc(Cl)cc1.

What is the InChIKey of 2-chloro-5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-methylpyrrole-3-carboxylic acid?

The InChIKey is ASLVLIZLRVSKHC-DIPNUNPCSA-N. The full InChI is InChI=1S/C50H51Cl2F3N6O7S3/c1-58-47(33-10-12-35(51)13-11-33)45(46(48(58)52)49(63)64)34-6-5-7-39(30-34)61-28-26-60(27-29-61)38-16-14-36(15-17-38)57-71(67,68)42-18-19-43(44(31-42)70(65,66)50(53,54)55)56-37(32-69-41-8-3-2-4-9-41)20-23-59-24-21-40(62)22-25-59/h2-19,30-31,37,40,56-57,62H,20-29,32H2,1H3,(H,63,64)/t37-/m1/s1.

What are the key properties of 2-chloro-5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-methylpyrrole-3-carboxylic acid?

2-chloro-5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-methylpyrrole-3-carboxylic acid has a molecular weight of 1072.09 g/mol, XLogP of 10.20, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-(4-chlorophenyl)-4-[3-[4-[4-[[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-methylpyrrole-3-carboxylic acid is sourced from PubChem (CID 59053756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).