(1-methylpiperidin-4-yl) (2S)-2-[3-[5-[3-[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-3-oxopropyl]thiophen-2-yl]phenyl]-2-hydroxy-2-phenylacetate;(1-methylpiperidin-4-yl) (2S)-2-hydroxy-2-[3-[5-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]-3-oxopropyl]thiophen-2-yl]phenyl]-2-phenylacetate

C101H112N6O16S2Si — CID 160635338

IUPAC(1-methylpiperidin-4-yl) (2S)-2-[3-[5-[3-[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-3-oxopropyl]thiophen-2-yl]phenyl]-2-hydroxy-2-phenylacetate;(1-methylpiperidin-4-yl) (2S)-2-hydroxy-2-[3-[5-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]-3-oxopropyl]thiophen-2-yl]phenyl]-2-phenylacetate
SMILESCN1CCC(OC(=O)[C@](O)(c2ccccc2)c2cccc(-c3ccc(CCC(=O)c4ccc(CN(C[C@H](O[Si](C)(C)C(C)(C)C)c5ccc(O)c6[nH]c(=O)ccc56)C(=O)OC(C)(C)C)cc4)s3)c2)CC1.CN1CCC(OC(=O)[C@](O)(c2ccccc2)c2cccc(-c3ccc(CCC(=O)c4ccc(CNC[C@H](O)c5ccc(O)c6[nH]c(=O)ccc56)cc4)s3)c2)CC1
InChIInChI=1S/C56H67N3O9SSi.C45H45N3O7S/c1-54(2,3)67-53(64)59(36-48(68-70(8,9)55(4,5)6)44-24-27-47(61)51-45(44)25-29-50(62)57-51)35-37-18-20-38(21-19-37)46(60)26-22-43-23-28-49(69-43)39-14-13-17-41(34-39)56(65,40-15-11-10-12-16-40)52(63)66-42-30-32-58(7)33-31-42;1-48-24-22-34(23-25-48)55-44(53)45(54,32-7-3-2-4-8-32)33-9-5-6-31(26-33)41-20-15-35(56-41)14-18-38(49)30-12-10-29(11-13-30)27-46-28-40(51)36-16-19-39(50)43-37(36)17-21-42(52)47-43/h10-21,23-25,27-29,34,42,48,61,65H,22,26,30-33,35-36H2,1-9H3,(H,57,62);2-13,15-17,19-21,26,34,40,46,50-51,54H,14,18,22-25,27-28H2,1H3,(H,47,52)/t48-,56-;40-,45-/m00/s1
InChIKeyRILRQJMFLKJWGL-WLMSRMJYSA-N
MW1758.25 g/mol
LogP17.63
Rot. Bonds30

About (1-methylpiperidin-4-yl) (2S)-2-[3-[5-[3-[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-3-oxopropyl]thiophen-2-yl]phenyl]-2-hydroxy-2-phenylacetate;(1-methylpiperidin-4-yl) (2S)-2-hydroxy-2-[3-[5-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]-3-oxopropyl]thiophen-2-yl]phenyl]-2-phenylacetate

(1-methylpiperidin-4-yl) (2S)-2-[3-[5-[3-[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-3-oxopropyl]thiophen-2-yl]phenyl]-2-hydroxy-2-phenylacetate;(1-methylpiperidin-4-yl) (2S)-2-hydroxy-2-[3-[5-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]-3-oxopropyl]thiophen-2-yl]phenyl]-2-phenylacetate (PubChem CID 160635338) has the molecular formula C101H112N6O16S2Si and a molecular weight of 1758.25 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl) (2S)-2-[3-[5-[3-[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-3-oxopropyl]thiophen-2-yl]phenyl]-2-hydroxy-2-phenylacetate;(1-methylpiperidin-4-yl) (2S)-2-hydroxy-2-[3-[5-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]-3-oxopropyl]thiophen-2-yl]phenyl]-2-phenylacetate.

Molecular Properties

Compound Name(1-methylpiperidin-4-yl) (2S)-2-[3-[5-[3-[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-3-oxopropyl]thiophen-2-yl]phenyl]-2-hydroxy-2-phenylacetate;(1-methylpiperidin-4-yl) (2S)-2-hydroxy-2-[3-[5-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]-3-oxopropyl]thiophen-2-yl]phenyl]-2-phenylacetate
PubChem CID160635338
Molecular FormulaC101H112N6O16S2Si
Molecular Weight1758.25 g/mol
Exact Mass1756.73
IUPAC Name(1-methylpiperidin-4-yl) (2S)-2-[3-[5-[3-[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-3-oxopropyl]thiophen-2-yl]phenyl]-2-hydroxy-2-phenylacetate;(1-methylpiperidin-4-yl) (2S)-2-hydroxy-2-[3-[5-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]-3-oxopropyl]thiophen-2-yl]phenyl]-2-phenylacetate
SMILESCN1CCC(OC(=O)[C@](O)(c2ccccc2)c2cccc(-c3ccc(CCC(=O)c4ccc(CN(C[C@H](O[Si](C)(C)C(C)(C)C)c5ccc(O)c6[nH]c(=O)ccc56)C(=O)OC(C)(C)C)cc4)s3)c2)CC1.CN1CCC(OC(=O)[C@](O)(c2ccccc2)c2cccc(-c3ccc(CCC(=O)c4ccc(CNC[C@H](O)c5ccc(O)c6[nH]c(=O)ccc56)cc4)s3)c2)CC1
InChIInChI=1S/C56H67N3O9SSi.C45H45N3O7S/c1-54(2,3)67-53(64)59(36-48(68-70(8,9)55(4,5)6)44-24-27-47(61)51-45(44)25-29-50(62)57-51)35-37-18-20-38(21-19-37)46(60)26-22-43-23-28-49(69-43)39-14-13-17-41(34-39)56(65,40-15-11-10-12-16-40)52(63)66-42-30-32-58(7)33-31-42;1-48-24-22-34(23-25-48)55-44(53)45(54,32-7-3-2-4-8-32)33-9-5-6-31(26-33)41-20-15-35(56-41)14-18-38(49)30-12-10-29(11-13-30)27-46-28-40(51)36-16-19-39(50)43-37(36)17-21-42(52)47-43/h10-21,23-25,27-29,34,42,48,61,65H,22,26,30-33,35-36H2,1-9H3,(H,57,62);2-13,15-17,19-21,26,34,40,46,50-51,54H,14,18,22-25,27-28H2,1H3,(H,47,52)/t48-,56-;40-,45-/m00/s1
InChIKeyRILRQJMFLKJWGL-WLMSRMJYSA-N
XLogP17.63
TPSA310.89 Ų
H-Bond Donors8
H-Bond Acceptors21
Rotatable Bonds30
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001758.25
LogP ≤ 517.63
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (1-methylpiperidin-4-yl) (2S)-2-[3-[5-[3-[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-3-oxopropyl]thiophen-2-yl]phenyl]-2-hydroxy-2-phenylacetate;(1-methylpiperidin-4-yl) (2S)-2-hydroxy-2-[3-[5-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]-3-oxopropyl]thiophen-2-yl]phenyl]-2-phenylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1-benzylpiperidin-4-yl) 2-hydroxy-2-[3-[5-[[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]amino]methyl]thiophen-2-yl]phenyl]-2-phenylacetate
CID 134180040
2-[4-[[4-[[[4-[[[2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]methyl]phenyl]methoxy]phenyl]-2-hydroxy-2-phenylacetic acid
CID 175041333
3-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
CID 140837229
(1-benzylpiperidin-4-yl)methyl 2-[3-[3-[[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoyl]amino]propylcarbamoylamino]phenyl]-2-hydroxy-2-phenylacetate
CID 140734553
(1-benzylpiperidin-4-yl)methyl 2-[3-[4-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butylcarbamoyl]phenyl]-2-hydroxy-2-phenylacetate
CID 131749183
(1-benzylpiperidin-4-yl)methyl 2-hydroxy-2-[3-[5-[[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methylbenzoyl]amino]methyl]thiophen-2-yl]phenyl]-2-phenylacetate
CID 155441191
4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-fluorobenzoic acid
CID 140734542
(1-benzylpiperidin-4-yl) (2S)-2-hydroxy-2-[3-[[4-[[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoylamino]methyl]phenyl]methoxy]phenyl]-2-phenylacetate
CID 126625372
methyl 2-[3-[6-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]phenyl]-2-hydroxy-2-phenylacetate
CID 158307859
2-hydroxy-2-[3-[1-[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]benzoyl]piperidin-4-yl]phenyl]-2-phenylacetic acid
CID 155433052
(1-benzylpiperidin-4-yl)methyl (2S)-2-[3-[5-[[[2-fluoro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-methoxybenzoyl]amino]methyl]thiophen-2-yl]phenyl]-2-hydroxy-2-phenylacetate
CID 134180599
(3-benzyl-3-azaspiro[5.5]undecan-9-yl) 2-[3-[5-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methyl]thiophen-2-yl]phenyl]-2-phenylacetate;formamide
CID 145440116

Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-4-yl) (2S)-2-[3-[5-[3-[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-3-oxopropyl]thiophen-2-yl]phenyl]-2-hydroxy-2-phenylacetate;(1-methylpiperidin-4-yl) (2S)-2-hydroxy-2-[3-[5-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]-3-oxopropyl]thiophen-2-yl]phenyl]-2-phenylacetate?
The IUPAC name of (1-methylpiperidin-4-yl) (2S)-2-[3-[5-[3-[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-3-oxopropyl]thiophen-2-yl]phenyl]-2-hydroxy-2-phenylacetate;(1-methylpiperidin-4-yl) (2S)-2-hydroxy-2-[3-[5-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]-3-oxopropyl]thiophen-2-yl]phenyl]-2-phenylacetate (CID 160635338) is (1-methylpiperidin-4-yl) (2S)-2-[3-[5-[3-[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-3-oxopropyl]thiophen-2-yl]phenyl]-2-hydroxy-2-phenylacetate;(1-methylpiperidin-4-yl) (2S)-2-hydroxy-2-[3-[5-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]-3-oxopropyl]thiophen-2-yl]phenyl]-2-phenylacetate.
What is the SMILES notation for (1-methylpiperidin-4-yl) (2S)-2-[3-[5-[3-[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-3-oxopropyl]thiophen-2-yl]phenyl]-2-hydroxy-2-phenylacetate;(1-methylpiperidin-4-yl) (2S)-2-hydroxy-2-[3-[5-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]-3-oxopropyl]thiophen-2-yl]phenyl]-2-phenylacetate?
The canonical SMILES for (1-methylpiperidin-4-yl) (2S)-2-[3-[5-[3-[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-3-oxopropyl]thiophen-2-yl]phenyl]-2-hydroxy-2-phenylacetate;(1-methylpiperidin-4-yl) (2S)-2-hydroxy-2-[3-[5-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]-3-oxopropyl]thiophen-2-yl]phenyl]-2-phenylacetate is CN1CCC(OC(=O)[C@](O)(c2ccccc2)c2cccc(-c3ccc(CCC(=O)c4ccc(CN(C[C@H](O[Si](C)(C)C(C)(C)C)c5ccc(O)c6[nH]c(=O)ccc56)C(=O)OC(C)(C)C)cc4)s3)c2)CC1.CN1CCC(OC(=O)[C@](O)(c2ccccc2)c2cccc(-c3ccc(CCC(=O)c4ccc(CNC[C@H](O)c5ccc(O)c6[nH]c(=O)ccc56)cc4)s3)c2)CC1.
What is the InChIKey of (1-methylpiperidin-4-yl) (2S)-2-[3-[5-[3-[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-3-oxopropyl]thiophen-2-yl]phenyl]-2-hydroxy-2-phenylacetate;(1-methylpiperidin-4-yl) (2S)-2-hydroxy-2-[3-[5-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]-3-oxopropyl]thiophen-2-yl]phenyl]-2-phenylacetate?
The InChIKey is RILRQJMFLKJWGL-WLMSRMJYSA-N. The full InChI is InChI=1S/C56H67N3O9SSi.C45H45N3O7S/c1-54(2,3)67-53(64)59(36-48(68-70(8,9)55(4,5)6)44-24-27-47(61)51-45(44)25-29-50(62)57-51)35-37-18-20-38(21-19-37)46(60)26-22-43-23-28-49(69-43)39-14-13-17-41(34-39)56(65,40-15-11-10-12-16-40)52(63)66-42-30-32-58(7)33-31-42;1-48-24-22-34(23-25-48)55-44(53)45(54,32-7-3-2-4-8-32)33-9-5-6-31(26-33)41-20-15-35(56-41)14-18-38(49)30-12-10-29(11-13-30)27-46-28-40(51)36-16-19-39(50)43-37(36)17-21-42(52)47-43/h10-21,23-25,27-29,34,42,48,61,65H,22,26,30-33,35-36H2,1-9H3,(H,57,62);2-13,15-17,19-21,26,34,40,46,50-51,54H,14,18,22-25,27-28H2,1H3,(H,47,52)/t48-,56-;40-,45-/m00/s1.
What are the key properties of (1-methylpiperidin-4-yl) (2S)-2-[3-[5-[3-[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-3-oxopropyl]thiophen-2-yl]phenyl]-2-hydroxy-2-phenylacetate;(1-methylpiperidin-4-yl) (2S)-2-hydroxy-2-[3-[5-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]-3-oxopropyl]thiophen-2-yl]phenyl]-2-phenylacetate?
(1-methylpiperidin-4-yl) (2S)-2-[3-[5-[3-[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-3-oxopropyl]thiophen-2-yl]phenyl]-2-hydroxy-2-phenylacetate;(1-methylpiperidin-4-yl) (2S)-2-hydroxy-2-[3-[5-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]-3-oxopropyl]thiophen-2-yl]phenyl]-2-phenylacetate has a molecular weight of 1758.25 g/mol, XLogP of 17.63, 30 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-4-yl) (2S)-2-[3-[5-[3-[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-3-oxopropyl]thiophen-2-yl]phenyl]-2-hydroxy-2-phenylacetate;(1-methylpiperidin-4-yl) (2S)-2-hydroxy-2-[3-[5-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]-3-oxopropyl]thiophen-2-yl]phenyl]-2-phenylacetate is sourced from PubChem (CID 160635338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).