1-[4-[[3-[(S)-[tert-butyl(dimethyl)silyl]oxy-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidin-4-yl]methyl]-4-(4-chlorophenyl)benzoyl]amino]phenyl]piperidine-4-carboxylic acid

C48H60ClN3O6Si — CID 174145112

IUPAC1-[4-[[3-[(S)-[tert-butyl(dimethyl)silyl]oxy-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidin-4-yl]methyl]-4-(4-chlorophenyl)benzoyl]amino]phenyl]piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)c1ccc(N2CCC([C@H](O[Si](C)(C)C(C)(C)C)c3cc(C(=O)Nc4ccc(N5CCC(C(=O)O)CC5)cc4)ccc3-c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C48H60ClN3O6Si/c1-47(2,3)57-46(56)35-11-18-39(19-12-35)51-27-23-33(24-28-51)43(58-59(7,8)48(4,5)6)42-31-36(13-22-41(42)32-9-14-37(49)15-10-32)44(53)50-38-16-20-40(21-17-38)52-29-25-34(26-30-52)45(54)55/h9-22,31,33-34,43H,23-30H2,1-8H3,(H,50,53)(H,54,55)/t43-/m0/s1
InChIKeyJBHSRWRZZHHQFX-QLKFWGTOSA-N
MW838.56 g/mol
LogP11.50
Rot. Bonds11

About 1-[4-[[3-[(S)-[tert-butyl(dimethyl)silyl]oxy-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidin-4-yl]methyl]-4-(4-chlorophenyl)benzoyl]amino]phenyl]piperidine-4-carboxylic acid

1-[4-[[3-[(S)-[tert-butyl(dimethyl)silyl]oxy-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidin-4-yl]methyl]-4-(4-chlorophenyl)benzoyl]amino]phenyl]piperidine-4-carboxylic acid (PubChem CID 174145112) has the molecular formula C48H60ClN3O6Si and a molecular weight of 838.56 g/mol. Its IUPAC name is 1-[4-[[3-[(S)-[tert-butyl(dimethyl)silyl]oxy-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidin-4-yl]methyl]-4-(4-chlorophenyl)benzoyl]amino]phenyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[[3-[(S)-[tert-butyl(dimethyl)silyl]oxy-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidin-4-yl]methyl]-4-(4-chlorophenyl)benzoyl]amino]phenyl]piperidine-4-carboxylic acid
PubChem CID174145112
Molecular FormulaC48H60ClN3O6Si
Molecular Weight838.56 g/mol
Exact Mass837.39
IUPAC Name1-[4-[[3-[(S)-[tert-butyl(dimethyl)silyl]oxy-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidin-4-yl]methyl]-4-(4-chlorophenyl)benzoyl]amino]phenyl]piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)c1ccc(N2CCC([C@H](O[Si](C)(C)C(C)(C)C)c3cc(C(=O)Nc4ccc(N5CCC(C(=O)O)CC5)cc4)ccc3-c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C48H60ClN3O6Si/c1-47(2,3)57-46(56)35-11-18-39(19-12-35)51-27-23-33(24-28-51)43(58-59(7,8)48(4,5)6)42-31-36(13-22-41(42)32-9-14-37(49)15-10-32)44(53)50-38-16-20-40(21-17-38)52-29-25-34(26-30-52)45(54)55/h9-22,31,33-34,43H,23-30H2,1-8H3,(H,50,53)(H,54,55)/t43-/m0/s1
InChIKeyJBHSRWRZZHHQFX-QLKFWGTOSA-N
XLogP11.50
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.56
LogP ≤ 511.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[(R)-[2-(4-chlorophenyl)-5-[[4-(4-ethoxycarbonylpiperidin-1-yl)phenyl]carbamoyl]phenyl]-hydroxymethyl]piperidin-1-yl]benzoic acid
CID 170329954
4-[4-[[5-bromo-2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoic acid
CID 170329528
N-(4-chlorophenyl)-4-(4-hydroxypiperidin-1-yl)benzamide
CID 111331512
4-[4-[(R)-(tert-butylsulfinylamino)-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]benzoic acid
CID 58080228
4-[4-[(R)-[tert-butyl(dimethyl)silyl]oxy-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]-N-[4-[[(2R)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
CID 86661871
4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoic acid
CID 66723581
4-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]benzoyl]amino]benzoyl]amino]benzoic acid
CID 155124786
[5-[[4-[4-[[tert-butyl(dimethyl)silyl]oxy-[2-(4-chlorophenyl)phenyl]methyl]piperidin-1-yl]benzoyl]sulfamoyl]-2-[(4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl)amino]phenyl]-methoxy-oxoazanium
CID 123170589
tert-butyl 4-(4-hydroxypiperidin-1-yl)benzoate;ethane
CID 156645380
3,4-dichloro-N-(4-piperidin-1-ylphenyl)benzamide
CID 807268
tert-butyl 4-(4-aminopiperidin-1-yl)benzoate
CID 22557720
N-(4-chlorophenyl)-5-(4-methylpiperidin-1-yl)pyridine-3-carboxamide
CID 109227284

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-[(S)-[tert-butyl(dimethyl)silyl]oxy-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidin-4-yl]methyl]-4-(4-chlorophenyl)benzoyl]amino]phenyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-[[3-[(S)-[tert-butyl(dimethyl)silyl]oxy-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidin-4-yl]methyl]-4-(4-chlorophenyl)benzoyl]amino]phenyl]piperidine-4-carboxylic acid (CID 174145112) is 1-[4-[[3-[(S)-[tert-butyl(dimethyl)silyl]oxy-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidin-4-yl]methyl]-4-(4-chlorophenyl)benzoyl]amino]phenyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-[[3-[(S)-[tert-butyl(dimethyl)silyl]oxy-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidin-4-yl]methyl]-4-(4-chlorophenyl)benzoyl]amino]phenyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-[[3-[(S)-[tert-butyl(dimethyl)silyl]oxy-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidin-4-yl]methyl]-4-(4-chlorophenyl)benzoyl]amino]phenyl]piperidine-4-carboxylic acid is CC(C)(C)OC(=O)c1ccc(N2CCC([C@H](O[Si](C)(C)C(C)(C)C)c3cc(C(=O)Nc4ccc(N5CCC(C(=O)O)CC5)cc4)ccc3-c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 1-[4-[[3-[(S)-[tert-butyl(dimethyl)silyl]oxy-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidin-4-yl]methyl]-4-(4-chlorophenyl)benzoyl]amino]phenyl]piperidine-4-carboxylic acid?
The InChIKey is JBHSRWRZZHHQFX-QLKFWGTOSA-N. The full InChI is InChI=1S/C48H60ClN3O6Si/c1-47(2,3)57-46(56)35-11-18-39(19-12-35)51-27-23-33(24-28-51)43(58-59(7,8)48(4,5)6)42-31-36(13-22-41(42)32-9-14-37(49)15-10-32)44(53)50-38-16-20-40(21-17-38)52-29-25-34(26-30-52)45(54)55/h9-22,31,33-34,43H,23-30H2,1-8H3,(H,50,53)(H,54,55)/t43-/m0/s1.
What are the key properties of 1-[4-[[3-[(S)-[tert-butyl(dimethyl)silyl]oxy-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidin-4-yl]methyl]-4-(4-chlorophenyl)benzoyl]amino]phenyl]piperidine-4-carboxylic acid?
1-[4-[[3-[(S)-[tert-butyl(dimethyl)silyl]oxy-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidin-4-yl]methyl]-4-(4-chlorophenyl)benzoyl]amino]phenyl]piperidine-4-carboxylic acid has a molecular weight of 838.56 g/mol, XLogP of 11.50, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-[(S)-[tert-butyl(dimethyl)silyl]oxy-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidin-4-yl]methyl]-4-(4-chlorophenyl)benzoyl]amino]phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 174145112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).