[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-pyridin-3-ylethyl]-[2-[4-[3-cyclohexyloxy-4-(pyridin-3-ylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid

C40H50N4O7SSi — CID 67097965

IUPAC[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-pyridin-3-ylethyl]-[2-[4-[3-cyclohexyloxy-4-(pyridin-3-ylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid
SMILESCC(C)(C)[Si](C)(C)O[C@H](CN(CCc1ccc(-c2ccc(C(=O)NS(=O)(=O)c3cccnc3)c(OC3CCCCC3)c2)cc1)C(=O)O)c1cccnc1
InChIInChI=1S/C40H50N4O7SSi/c1-40(2,3)53(4,5)51-37(32-11-9-22-41-26-32)28-44(39(46)47)24-21-29-15-17-30(18-16-29)31-19-20-35(36(25-31)50-33-12-7-6-8-13-33)38(45)43-52(48,49)34-14-10-23-42-27-34/h9-11,14-20,22-23,25-27,33,37H,6-8,12-13,21,24,28H2,1-5H3,(H,43,45)(H,46,47)/t37-/m1/s1
InChIKeyVVDRHBALMVVNGN-DIPNUNPCSA-N
MW759.01 g/mol
LogP8.26
Rot. Bonds14

About [(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-pyridin-3-ylethyl]-[2-[4-[3-cyclohexyloxy-4-(pyridin-3-ylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid

[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-pyridin-3-ylethyl]-[2-[4-[3-cyclohexyloxy-4-(pyridin-3-ylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid (PubChem CID 67097965) has the molecular formula C40H50N4O7SSi and a molecular weight of 759.01 g/mol. Its IUPAC name is [(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-pyridin-3-ylethyl]-[2-[4-[3-cyclohexyloxy-4-(pyridin-3-ylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid.

Molecular Properties

Compound Name[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-pyridin-3-ylethyl]-[2-[4-[3-cyclohexyloxy-4-(pyridin-3-ylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid
PubChem CID67097965
Molecular FormulaC40H50N4O7SSi
Molecular Weight759.01 g/mol
Exact Mass758.32
IUPAC Name[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-pyridin-3-ylethyl]-[2-[4-[3-cyclohexyloxy-4-(pyridin-3-ylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid
SMILESCC(C)(C)[Si](C)(C)O[C@H](CN(CCc1ccc(-c2ccc(C(=O)NS(=O)(=O)c3cccnc3)c(OC3CCCCC3)c2)cc1)C(=O)O)c1cccnc1
InChIInChI=1S/C40H50N4O7SSi/c1-40(2,3)53(4,5)51-37(32-11-9-22-41-26-32)28-44(39(46)47)24-21-29-15-17-30(18-16-29)31-19-20-35(36(25-31)50-33-12-7-6-8-13-33)38(45)43-52(48,49)34-14-10-23-42-27-34/h9-11,14-20,22-23,25-27,33,37H,6-8,12-13,21,24,28H2,1-5H3,(H,43,45)(H,46,47)/t37-/m1/s1
InChIKeyVVDRHBALMVVNGN-DIPNUNPCSA-N
XLogP8.26
TPSA148.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.01
LogP ≤ 58.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-pyridin-3-ylethyl]-[2-[4-[3-cyclohexyloxy-4-(pyridin-3-ylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid?
The IUPAC name of [(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-pyridin-3-ylethyl]-[2-[4-[3-cyclohexyloxy-4-(pyridin-3-ylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid (CID 67097965) is [(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-pyridin-3-ylethyl]-[2-[4-[3-cyclohexyloxy-4-(pyridin-3-ylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid.
What is the SMILES notation for [(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-pyridin-3-ylethyl]-[2-[4-[3-cyclohexyloxy-4-(pyridin-3-ylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid?
The canonical SMILES for [(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-pyridin-3-ylethyl]-[2-[4-[3-cyclohexyloxy-4-(pyridin-3-ylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid is CC(C)(C)[Si](C)(C)O[C@H](CN(CCc1ccc(-c2ccc(C(=O)NS(=O)(=O)c3cccnc3)c(OC3CCCCC3)c2)cc1)C(=O)O)c1cccnc1.
What is the InChIKey of [(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-pyridin-3-ylethyl]-[2-[4-[3-cyclohexyloxy-4-(pyridin-3-ylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid?
The InChIKey is VVDRHBALMVVNGN-DIPNUNPCSA-N. The full InChI is InChI=1S/C40H50N4O7SSi/c1-40(2,3)53(4,5)51-37(32-11-9-22-41-26-32)28-44(39(46)47)24-21-29-15-17-30(18-16-29)31-19-20-35(36(25-31)50-33-12-7-6-8-13-33)38(45)43-52(48,49)34-14-10-23-42-27-34/h9-11,14-20,22-23,25-27,33,37H,6-8,12-13,21,24,28H2,1-5H3,(H,43,45)(H,46,47)/t37-/m1/s1.
What are the key properties of [(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-pyridin-3-ylethyl]-[2-[4-[3-cyclohexyloxy-4-(pyridin-3-ylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid?
[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-pyridin-3-ylethyl]-[2-[4-[3-cyclohexyloxy-4-(pyridin-3-ylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid has a molecular weight of 759.01 g/mol, XLogP of 8.26, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-pyridin-3-ylethyl]-[2-[4-[3-cyclohexyloxy-4-(pyridin-3-ylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid is sourced from PubChem (CID 67097965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).