methyl 6-[3-[(3R)-3-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-3,9-diazaspiro[5.5]undecan-9-yl]hexanoate

C58H69ClF3N5O8S3 — CID 170329536

About methyl 6-[3-[(3R)-3-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-3,9-diazaspiro[5.5]undecan-9-yl]hexanoate

methyl 6-[3-[(3R)-3-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-3,9-diazaspiro[5.5]undecan-9-yl]hexanoate (PubChem CID 170329536) has the molecular formula C58H69ClF3N5O8S3 and a molecular weight of 1152.86 g/mol. Its IUPAC name is methyl 6-[3-[(3R)-3-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-3,9-diazaspiro[5.5]undecan-9-yl]hexanoate.

Molecular Properties

• Compound Name: methyl 6-[3-[(3R)-3-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-3,9-diazaspiro[5.5]undecan-9-yl]hexanoate
• PubChem CID: 170329536
• Molecular Formula: C58H69ClF3N5O8S3
• Molecular Weight: 1152.86 g/mol
• Exact Mass: 1151.39
• IUPAC Name: methyl 6-[3-[(3R)-3-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-3,9-diazaspiro[5.5]undecan-9-yl]hexanoate
• SMILES: COC(=O)CCCCCN1CCC2(CC1)CCN(CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c3ccc(N4CCC([C@@H](O)c5ccccc5-c5ccc(Cl)cc5)CC4)cc3)cc1S(=O)(=O)C(F)(F)F)CC2
• InChI: InChI=1S/C58H69ClF3N5O8S3/c1-75-54(68)14-6-3-9-32-65-36-28-57(29-37-65)30-38-66(39-31-57)33-27-46(41-76-48-10-4-2-5-11-48)63-52-24-23-49(40-53(52)77(71,72)58(60,61)62)78(73,74)64-56(70)44-17-21-47(22-18-44)67-34-25-43(26-35-67)55(69)51-13-8-7-12-50(51)42-15-19-45(59)20-16-42/h2,4-5,7-8,10-13,15-24,40,43,46,55,63,69H,3,6,9,14,25-39,41H2,1H3,(H,64,70)/t46-,55-/m1/s1
• InChIKey: NLJLODRCPQRFKF-GEEIMZPRSA-N
• XLogP: 11.24
• TPSA: 165.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1152.86
LogP ≤ 5	11.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-[(3R)-3-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-3,9-diazaspiro[5.5]undecan-9-yl]hexanoate?

The IUPAC name of methyl 6-[3-[(3R)-3-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-3,9-diazaspiro[5.5]undecan-9-yl]hexanoate (CID 170329536) is methyl 6-[3-[(3R)-3-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-3,9-diazaspiro[5.5]undecan-9-yl]hexanoate.

What is the SMILES notation for methyl 6-[3-[(3R)-3-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-3,9-diazaspiro[5.5]undecan-9-yl]hexanoate?

The canonical SMILES for methyl 6-[3-[(3R)-3-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-3,9-diazaspiro[5.5]undecan-9-yl]hexanoate is COC(=O)CCCCCN1CCC2(CC1)CCN(CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c3ccc(N4CCC([C@@H](O)c5ccccc5-c5ccc(Cl)cc5)CC4)cc3)cc1S(=O)(=O)C(F)(F)F)CC2.

What is the InChIKey of methyl 6-[3-[(3R)-3-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-3,9-diazaspiro[5.5]undecan-9-yl]hexanoate?

The InChIKey is NLJLODRCPQRFKF-GEEIMZPRSA-N. The full InChI is InChI=1S/C58H69ClF3N5O8S3/c1-75-54(68)14-6-3-9-32-65-36-28-57(29-37-65)30-38-66(39-31-57)33-27-46(41-76-48-10-4-2-5-11-48)63-52-24-23-49(40-53(52)77(71,72)58(60,61)62)78(73,74)64-56(70)44-17-21-47(22-18-44)67-34-25-43(26-35-67)55(69)51-13-8-7-12-50(51)42-15-19-45(59)20-16-42/h2,4-5,7-8,10-13,15-24,40,43,46,55,63,69H,3,6,9,14,25-39,41H2,1H3,(H,64,70)/t46-,55-/m1/s1.

What are the key properties of methyl 6-[3-[(3R)-3-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-3,9-diazaspiro[5.5]undecan-9-yl]hexanoate?

methyl 6-[3-[(3R)-3-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-3,9-diazaspiro[5.5]undecan-9-yl]hexanoate has a molecular weight of 1152.86 g/mol, XLogP of 11.24, 22 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[3-[(3R)-3-[4-[[4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-(trifluoromethylsulfonyl)anilino]-4-phenylsulfanylbutyl]-3,9-diazaspiro[5.5]undecan-9-yl]hexanoate is sourced from PubChem (CID 170329536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).