tert-butyl N-[[(2R)-6-[4-[2-(benzenesulfonyl)acetyl]phenyl]-3,4-dihydro-2H-chromen-2-yl]methyl]-N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-pyridin-3-ylethyl]carbamate

C42H52N2O7SSi — CID 59118245

IUPACtert-butyl N-[[(2R)-6-[4-[2-(benzenesulfonyl)acetyl]phenyl]-3,4-dihydro-2H-chromen-2-yl]methyl]-N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-pyridin-3-ylethyl]carbamate
SMILESCC(C)(C)OC(=O)N(C[C@H]1CCc2cc(-c3ccc(C(=O)CS(=O)(=O)c4ccccc4)cc3)ccc2O1)C[C@H](O[Si](C)(C)C(C)(C)C)c1cccnc1
InChIInChI=1S/C42H52N2O7SSi/c1-41(2,3)50-40(46)44(28-39(34-13-12-24-43-26-34)51-53(7,8)42(4,5)6)27-35-22-20-33-25-32(21-23-38(33)49-35)30-16-18-31(19-17-30)37(45)29-52(47,48)36-14-10-9-11-15-36/h9-19,21,23-26,35,39H,20,22,27-29H2,1-8H3/t35-,39+/m1/s1
InChIKeyCENINFDQDYDFFJ-RIEGYYRVSA-N
MW757.04 g/mol
LogP9.10
Rot. Bonds12

About tert-butyl N-[[(2R)-6-[4-[2-(benzenesulfonyl)acetyl]phenyl]-3,4-dihydro-2H-chromen-2-yl]methyl]-N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-pyridin-3-ylethyl]carbamate

tert-butyl N-[[(2R)-6-[4-[2-(benzenesulfonyl)acetyl]phenyl]-3,4-dihydro-2H-chromen-2-yl]methyl]-N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-pyridin-3-ylethyl]carbamate (PubChem CID 59118245) has the molecular formula C42H52N2O7SSi and a molecular weight of 757.04 g/mol. Its IUPAC name is tert-butyl N-[[(2R)-6-[4-[2-(benzenesulfonyl)acetyl]phenyl]-3,4-dihydro-2H-chromen-2-yl]methyl]-N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-pyridin-3-ylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(2R)-6-[4-[2-(benzenesulfonyl)acetyl]phenyl]-3,4-dihydro-2H-chromen-2-yl]methyl]-N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-pyridin-3-ylethyl]carbamate
PubChem CID59118245
Molecular FormulaC42H52N2O7SSi
Molecular Weight757.04 g/mol
Exact Mass756.33
IUPAC Nametert-butyl N-[[(2R)-6-[4-[2-(benzenesulfonyl)acetyl]phenyl]-3,4-dihydro-2H-chromen-2-yl]methyl]-N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-pyridin-3-ylethyl]carbamate
SMILESCC(C)(C)OC(=O)N(C[C@H]1CCc2cc(-c3ccc(C(=O)CS(=O)(=O)c4ccccc4)cc3)ccc2O1)C[C@H](O[Si](C)(C)C(C)(C)C)c1cccnc1
InChIInChI=1S/C42H52N2O7SSi/c1-41(2,3)50-40(46)44(28-39(34-13-12-24-43-26-34)51-53(7,8)42(4,5)6)27-35-22-20-33-25-32(21-23-38(33)49-35)30-16-18-31(19-17-30)37(45)29-52(47,48)36-14-10-9-11-15-36/h9-19,21,23-26,35,39H,20,22,27-29H2,1-8H3/t35-,39+/m1/s1
InChIKeyCENINFDQDYDFFJ-RIEGYYRVSA-N
XLogP9.10
TPSA112.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.04
LogP ≤ 59.10
H-Bond Donors ≤ 50
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 tert-butyl N-[[(2R)-6-[4-[2-(benzenesulfonyl)acetyl]phenyl]-3,4-dihydro-2H-chromen-2-yl]methyl]-N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-pyridin-3-ylethyl]carbamate?
The IUPAC name of tert-butyl N-[[(2R)-6-[4-[2-(benzenesulfonyl)acetyl]phenyl]-3,4-dihydro-2H-chromen-2-yl]methyl]-N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-pyridin-3-ylethyl]carbamate (CID 59118245) is tert-butyl N-[[(2R)-6-[4-[2-(benzenesulfonyl)acetyl]phenyl]-3,4-dihydro-2H-chromen-2-yl]methyl]-N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-pyridin-3-ylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(2R)-6-[4-[2-(benzenesulfonyl)acetyl]phenyl]-3,4-dihydro-2H-chromen-2-yl]methyl]-N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-pyridin-3-ylethyl]carbamate?
The canonical SMILES for tert-butyl N-[[(2R)-6-[4-[2-(benzenesulfonyl)acetyl]phenyl]-3,4-dihydro-2H-chromen-2-yl]methyl]-N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-pyridin-3-ylethyl]carbamate is CC(C)(C)OC(=O)N(C[C@H]1CCc2cc(-c3ccc(C(=O)CS(=O)(=O)c4ccccc4)cc3)ccc2O1)C[C@H](O[Si](C)(C)C(C)(C)C)c1cccnc1.
What is the InChIKey of tert-butyl N-[[(2R)-6-[4-[2-(benzenesulfonyl)acetyl]phenyl]-3,4-dihydro-2H-chromen-2-yl]methyl]-N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-pyridin-3-ylethyl]carbamate?
The InChIKey is CENINFDQDYDFFJ-RIEGYYRVSA-N. The full InChI is InChI=1S/C42H52N2O7SSi/c1-41(2,3)50-40(46)44(28-39(34-13-12-24-43-26-34)51-53(7,8)42(4,5)6)27-35-22-20-33-25-32(21-23-38(33)49-35)30-16-18-31(19-17-30)37(45)29-52(47,48)36-14-10-9-11-15-36/h9-19,21,23-26,35,39H,20,22,27-29H2,1-8H3/t35-,39+/m1/s1.
What are the key properties of tert-butyl N-[[(2R)-6-[4-[2-(benzenesulfonyl)acetyl]phenyl]-3,4-dihydro-2H-chromen-2-yl]methyl]-N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-pyridin-3-ylethyl]carbamate?
tert-butyl N-[[(2R)-6-[4-[2-(benzenesulfonyl)acetyl]phenyl]-3,4-dihydro-2H-chromen-2-yl]methyl]-N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-pyridin-3-ylethyl]carbamate has a molecular weight of 757.04 g/mol, XLogP of 9.10, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(2R)-6-[4-[2-(benzenesulfonyl)acetyl]phenyl]-3,4-dihydro-2H-chromen-2-yl]methyl]-N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-pyridin-3-ylethyl]carbamate is sourced from PubChem (CID 59118245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).