ethyl 2-[2-[[(2R,3R)-1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-pyridinyl]benzoate

C27H27ClN2O6 — CID 71074616

IUPACethyl 2-[2-[[(2R,3R)-1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-pyridinyl]benzoate
SMILESCCOC(=O)c1ccccc1-c1ccnc(C(=O)N[C@H](Cc2ccccc2Cl)[C@@H](O)C(=O)OCC)c1
InChIInChI=1S/C27H27ClN2O6/c1-3-35-26(33)20-11-7-6-10-19(20)17-13-14-29-23(15-17)25(32)30-22(24(31)27(34)36-4-2)16-18-9-5-8-12-21(18)28/h5-15,22,24,31H,3-4,16H2,1-2H3,(H,30,32)/t22-,24-/m1/s1
InChIKeySSHKAOSNRDIXEL-ISKFKSNPSA-N
MW510.97 g/mol
LogP3.84
Rot. Bonds10

About ethyl 2-[2-[[(2R,3R)-1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-pyridinyl]benzoate

ethyl 2-[2-[[(2R,3R)-1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-pyridinyl]benzoate (PubChem CID 71074616) has the molecular formula C27H27ClN2O6 and a molecular weight of 510.97 g/mol. Its IUPAC name is ethyl 2-[2-[[(2R,3R)-1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-pyridinyl]benzoate.

Molecular Properties

Compound Nameethyl 2-[2-[[(2R,3R)-1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-pyridinyl]benzoate
PubChem CID71074616
Molecular FormulaC27H27ClN2O6
Molecular Weight510.97 g/mol
Exact Mass510.16
IUPAC Nameethyl 2-[2-[[(2R,3R)-1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-pyridinyl]benzoate
SMILESCCOC(=O)c1ccccc1-c1ccnc(C(=O)N[C@H](Cc2ccccc2Cl)[C@@H](O)C(=O)OCC)c1
InChIInChI=1S/C27H27ClN2O6/c1-3-35-26(33)20-11-7-6-10-19(20)17-13-14-29-23(15-17)25(32)30-22(24(31)27(34)36-4-2)16-18-9-5-8-12-21(18)28/h5-15,22,24,31H,3-4,16H2,1-2H3,(H,30,32)/t22-,24-/m1/s1
InChIKeySSHKAOSNRDIXEL-ISKFKSNPSA-N
XLogP3.84
TPSA114.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.97
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[(2R,3R)-1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-pyridinyl]benzoate?
The IUPAC name of ethyl 2-[2-[[(2R,3R)-1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-pyridinyl]benzoate (CID 71074616) is ethyl 2-[2-[[(2R,3R)-1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-pyridinyl]benzoate.
What is the SMILES notation for ethyl 2-[2-[[(2R,3R)-1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-pyridinyl]benzoate?
The canonical SMILES for ethyl 2-[2-[[(2R,3R)-1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-pyridinyl]benzoate is CCOC(=O)c1ccccc1-c1ccnc(C(=O)N[C@H](Cc2ccccc2Cl)[C@@H](O)C(=O)OCC)c1.
What is the InChIKey of ethyl 2-[2-[[(2R,3R)-1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-pyridinyl]benzoate?
The InChIKey is SSHKAOSNRDIXEL-ISKFKSNPSA-N. The full InChI is InChI=1S/C27H27ClN2O6/c1-3-35-26(33)20-11-7-6-10-19(20)17-13-14-29-23(15-17)25(32)30-22(24(31)27(34)36-4-2)16-18-9-5-8-12-21(18)28/h5-15,22,24,31H,3-4,16H2,1-2H3,(H,30,32)/t22-,24-/m1/s1.
What are the key properties of ethyl 2-[2-[[(2R,3R)-1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-pyridinyl]benzoate?
ethyl 2-[2-[[(2R,3R)-1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-pyridinyl]benzoate has a molecular weight of 510.97 g/mol, XLogP of 3.84, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[(2R,3R)-1-(2-chlorophenyl)-4-ethoxy-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-pyridinyl]benzoate is sourced from PubChem (CID 71074616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).