[1-[9-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]nonyl]piperidin-4-yl]-[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamic acid

C42H63ClN4O7SSi — CID 69272032

IUPAC[1-[9-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]nonyl]piperidin-4-yl]-[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamic acid
SMILESCC(C)(C)[Si](C)(C)O[C@H](CNCCCCCCCCCN1CCC(N(C(=O)O)c2ccccc2-c2ccc(O)c(Cl)c2)CC1)c1ccc(O)c(NS(C)(=O)=O)c1
InChIInChI=1S/C42H63ClN4O7SSi/c1-42(2,3)56(5,6)54-40(32-19-21-39(49)36(29-32)45-55(4,52)53)30-44-24-14-10-8-7-9-11-15-25-46-26-22-33(23-27-46)47(41(50)51)37-17-13-12-16-34(37)31-18-20-38(48)35(43)28-31/h12-13,16-21,28-29,33,40,44-45,48-49H,7-11,14-15,22-27,30H2,1-6H3,(H,50,51)/t40-/m1/s1
InChIKeyKXYGQOIXXNZOKV-RRHRGVEJSA-N
MW831.59 g/mol
LogP9.82
Rot. Bonds20

About [1-[9-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]nonyl]piperidin-4-yl]-[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamic acid

[1-[9-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]nonyl]piperidin-4-yl]-[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamic acid (PubChem CID 69272032) has the molecular formula C42H63ClN4O7SSi and a molecular weight of 831.59 g/mol. Its IUPAC name is [1-[9-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]nonyl]piperidin-4-yl]-[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamic acid.

Molecular Properties

Compound Name[1-[9-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]nonyl]piperidin-4-yl]-[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamic acid
PubChem CID69272032
Molecular FormulaC42H63ClN4O7SSi
Molecular Weight831.59 g/mol
Exact Mass830.39
IUPAC Name[1-[9-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]nonyl]piperidin-4-yl]-[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamic acid
SMILESCC(C)(C)[Si](C)(C)O[C@H](CNCCCCCCCCCN1CCC(N(C(=O)O)c2ccccc2-c2ccc(O)c(Cl)c2)CC1)c1ccc(O)c(NS(C)(=O)=O)c1
InChIInChI=1S/C42H63ClN4O7SSi/c1-42(2,3)56(5,6)54-40(32-19-21-39(49)36(29-32)45-55(4,52)53)30-44-24-14-10-8-7-9-11-15-25-46-26-22-33(23-27-46)47(41(50)51)37-17-13-12-16-34(37)31-18-20-38(48)35(43)28-31/h12-13,16-21,28-29,33,40,44-45,48-49H,7-11,14-15,22-27,30H2,1-6H3,(H,50,51)/t40-/m1/s1
InChIKeyKXYGQOIXXNZOKV-RRHRGVEJSA-N
XLogP9.82
TPSA151.67 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.59
LogP ≤ 59.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[[1-[9-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]nonyl]piperidin-4-yl]-carboxyamino]phenyl]-2-fluorophenolate
CID 86619705
N-[1-[9-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]nonyl]piperidin-4-yl]-N-[2-(3-chloro-4-phenylmethoxyphenyl)-4-fluorophenyl]carbamate
CID 86619709
[2-chloro-6-(4-hydroxyphenyl)phenyl]-[1-[9-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]nonyl]piperidin-4-yl]carbamic acid
CID 69269469
[1-[9-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]nonyl]piperidin-4-yl] N-[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamate
CID 24764458
2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-(4-methoxyphenyl)acetic acid
CID 54037955
N-[5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-[[2-methyl-1-[4-(2-oxopropyl)phenyl]propan-2-yl]amino]ethyl]-2-hydroxyphenyl]methanesulfonamide
CID 59692182
[1-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonyl]piperidin-4-yl] N-[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamate
CID 122194235
2-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[(3,4-dichlorophenyl)methyl]acetamide
CID 46939111
N-[2-hydroxy-5-[1-hydroxy-2-[4-[[2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]butylamino]ethyl]phenyl]methanesulfonamide;dihydrochloride
CID 21438072
[(3aR,6aS)-2-[2-[4-[2-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl-(cyclopropylmethyl)amino]-3-oxopropoxy]ethyl]phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-(2-phenylphenyl)carbamic acid
CID 174895212
[1-[4-hydroxy-3-(methanesulfonamido)phenyl]-2-[6-(3-phenylpropylsulfanyl)hexylamino]ethyl] benzoate
CID 67922997
N-[5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[10-[3-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-phenylmethoxyphenyl]dec-9-enylamino]ethyl]-2-phenylmethoxyphenyl]methanesulfonamide
CID 86616474

Frequently Asked Questions

What is the IUPAC name of [1-[9-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]nonyl]piperidin-4-yl]-[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamic acid?
The IUPAC name of [1-[9-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]nonyl]piperidin-4-yl]-[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamic acid (CID 69272032) is [1-[9-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]nonyl]piperidin-4-yl]-[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamic acid.
What is the SMILES notation for [1-[9-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]nonyl]piperidin-4-yl]-[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamic acid?
The canonical SMILES for [1-[9-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]nonyl]piperidin-4-yl]-[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamic acid is CC(C)(C)[Si](C)(C)O[C@H](CNCCCCCCCCCN1CCC(N(C(=O)O)c2ccccc2-c2ccc(O)c(Cl)c2)CC1)c1ccc(O)c(NS(C)(=O)=O)c1.
What is the InChIKey of [1-[9-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]nonyl]piperidin-4-yl]-[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamic acid?
The InChIKey is KXYGQOIXXNZOKV-RRHRGVEJSA-N. The full InChI is InChI=1S/C42H63ClN4O7SSi/c1-42(2,3)56(5,6)54-40(32-19-21-39(49)36(29-32)45-55(4,52)53)30-44-24-14-10-8-7-9-11-15-25-46-26-22-33(23-27-46)47(41(50)51)37-17-13-12-16-34(37)31-18-20-38(48)35(43)28-31/h12-13,16-21,28-29,33,40,44-45,48-49H,7-11,14-15,22-27,30H2,1-6H3,(H,50,51)/t40-/m1/s1.
What are the key properties of [1-[9-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]nonyl]piperidin-4-yl]-[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamic acid?
[1-[9-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]nonyl]piperidin-4-yl]-[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamic acid has a molecular weight of 831.59 g/mol, XLogP of 9.82, 20 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[9-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]nonyl]piperidin-4-yl]-[2-(3-chloro-4-hydroxyphenyl)phenyl]carbamic acid is sourced from PubChem (CID 69272032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).