tert-butyl (1S,3S)-3-[[(E)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]carbamoyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxylate

C32H36N2O5S — CID 70064421

IUPACtert-butyl (1S,3S)-3-[[(E)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]carbamoyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1N[C@H](C(=O)NC(/C=C/S(=O)(=O)c2ccccc2)CCc2ccccc2)Cc2ccccc21
InChIInChI=1S/C32H36N2O5S/c1-32(2,3)39-31(36)29-27-17-11-10-14-24(27)22-28(34-29)30(35)33-25(19-18-23-12-6-4-7-13-23)20-21-40(37,38)26-15-8-5-9-16-26/h4-17,20-21,25,28-29,34H,18-19,22H2,1-3H3,(H,33,35)/b21-20+/t25?,28-,29-/m0/s1
InChIKeyGLUOCYDJEVMQFG-YNVWOGGZSA-N
MW560.72 g/mol
LogP4.69
Rot. Bonds9

About tert-butyl (1S,3S)-3-[[(E)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]carbamoyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxylate

tert-butyl (1S,3S)-3-[[(E)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]carbamoyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxylate (PubChem CID 70064421) has the molecular formula C32H36N2O5S and a molecular weight of 560.72 g/mol. Its IUPAC name is tert-butyl (1S,3S)-3-[[(E)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]carbamoyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,3S)-3-[[(E)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]carbamoyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
PubChem CID70064421
Molecular FormulaC32H36N2O5S
Molecular Weight560.72 g/mol
Exact Mass560.23
IUPAC Nametert-butyl (1S,3S)-3-[[(E)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]carbamoyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1N[C@H](C(=O)NC(/C=C/S(=O)(=O)c2ccccc2)CCc2ccccc2)Cc2ccccc21
InChIInChI=1S/C32H36N2O5S/c1-32(2,3)39-31(36)29-27-17-11-10-14-24(27)22-28(34-29)30(35)33-25(19-18-23-12-6-4-7-13-23)20-21-40(37,38)26-15-8-5-9-16-26/h4-17,20-21,25,28-29,34H,18-19,22H2,1-3H3,(H,33,35)/b21-20+/t25?,28-,29-/m0/s1
InChIKeyGLUOCYDJEVMQFG-YNVWOGGZSA-N
XLogP4.69
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.72
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,3S)-3-[[(E)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]carbamoyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxylate?
The IUPAC name of tert-butyl (1S,3S)-3-[[(E)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]carbamoyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxylate (CID 70064421) is tert-butyl (1S,3S)-3-[[(E)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]carbamoyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxylate.
What is the SMILES notation for tert-butyl (1S,3S)-3-[[(E)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]carbamoyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxylate?
The canonical SMILES for tert-butyl (1S,3S)-3-[[(E)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]carbamoyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxylate is CC(C)(C)OC(=O)[C@H]1N[C@H](C(=O)NC(/C=C/S(=O)(=O)c2ccccc2)CCc2ccccc2)Cc2ccccc21.
What is the InChIKey of tert-butyl (1S,3S)-3-[[(E)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]carbamoyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxylate?
The InChIKey is GLUOCYDJEVMQFG-YNVWOGGZSA-N. The full InChI is InChI=1S/C32H36N2O5S/c1-32(2,3)39-31(36)29-27-17-11-10-14-24(27)22-28(34-29)30(35)33-25(19-18-23-12-6-4-7-13-23)20-21-40(37,38)26-15-8-5-9-16-26/h4-17,20-21,25,28-29,34H,18-19,22H2,1-3H3,(H,33,35)/b21-20+/t25?,28-,29-/m0/s1.
What are the key properties of tert-butyl (1S,3S)-3-[[(E)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]carbamoyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxylate?
tert-butyl (1S,3S)-3-[[(E)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]carbamoyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxylate has a molecular weight of 560.72 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,3S)-3-[[(E)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]carbamoyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxylate is sourced from PubChem (CID 70064421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).