2-[2-[[(2S)-2-hydroxy-2-phenylethyl]-methylcarbamoyl]oxyethyldisulfanyl]ethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate

C34H38ClN3O5S2 — CID 89001369

IUPAC2-[2-[[(2S)-2-hydroxy-2-phenylethyl]-methylcarbamoyl]oxyethyldisulfanyl]ethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
SMILESCN(C[C@@H](O)c1ccccc1)C(=O)OCCSSCCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C34H38ClN3O5S2/c1-37(23-30(39)24-6-3-2-4-7-24)33(40)42-18-20-44-45-21-19-43-34(41)38-16-13-25(14-17-38)31-29-12-11-28(35)22-27(29)10-9-26-8-5-15-36-32(26)31/h2-8,11-12,15,22,30,39H,9-10,13-14,16-21,23H2,1H3/t30-/m1/s1
InChIKeyGBPAPVHMNJWSSI-SSEXGKCCSA-N
MW668.28 g/mol
LogP7.05
Rot. Bonds10

About 2-[2-[[(2S)-2-hydroxy-2-phenylethyl]-methylcarbamoyl]oxyethyldisulfanyl]ethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate

2-[2-[[(2S)-2-hydroxy-2-phenylethyl]-methylcarbamoyl]oxyethyldisulfanyl]ethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate (PubChem CID 89001369) has the molecular formula C34H38ClN3O5S2 and a molecular weight of 668.28 g/mol. Its IUPAC name is 2-[2-[[(2S)-2-hydroxy-2-phenylethyl]-methylcarbamoyl]oxyethyldisulfanyl]ethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate.

Molecular Properties

Compound Name2-[2-[[(2S)-2-hydroxy-2-phenylethyl]-methylcarbamoyl]oxyethyldisulfanyl]ethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
PubChem CID89001369
Molecular FormulaC34H38ClN3O5S2
Molecular Weight668.28 g/mol
Exact Mass667.19
IUPAC Name2-[2-[[(2S)-2-hydroxy-2-phenylethyl]-methylcarbamoyl]oxyethyldisulfanyl]ethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
SMILESCN(C[C@@H](O)c1ccccc1)C(=O)OCCSSCCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C34H38ClN3O5S2/c1-37(23-30(39)24-6-3-2-4-7-24)33(40)42-18-20-44-45-21-19-43-34(41)38-16-13-25(14-17-38)31-29-12-11-28(35)22-27(29)10-9-26-8-5-15-36-32(26)31/h2-8,11-12,15,22,30,39H,9-10,13-14,16-21,23H2,1H3/t30-/m1/s1
InChIKeyGBPAPVHMNJWSSI-SSEXGKCCSA-N
XLogP7.05
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.28
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2S)-2-hydroxy-2-phenylethyl]-methylcarbamoyl]oxyethyldisulfanyl]ethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate?
The IUPAC name of 2-[2-[[(2S)-2-hydroxy-2-phenylethyl]-methylcarbamoyl]oxyethyldisulfanyl]ethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate (CID 89001369) is 2-[2-[[(2S)-2-hydroxy-2-phenylethyl]-methylcarbamoyl]oxyethyldisulfanyl]ethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate.
What is the SMILES notation for 2-[2-[[(2S)-2-hydroxy-2-phenylethyl]-methylcarbamoyl]oxyethyldisulfanyl]ethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate?
The canonical SMILES for 2-[2-[[(2S)-2-hydroxy-2-phenylethyl]-methylcarbamoyl]oxyethyldisulfanyl]ethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate is CN(C[C@@H](O)c1ccccc1)C(=O)OCCSSCCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1.
What is the InChIKey of 2-[2-[[(2S)-2-hydroxy-2-phenylethyl]-methylcarbamoyl]oxyethyldisulfanyl]ethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate?
The InChIKey is GBPAPVHMNJWSSI-SSEXGKCCSA-N. The full InChI is InChI=1S/C34H38ClN3O5S2/c1-37(23-30(39)24-6-3-2-4-7-24)33(40)42-18-20-44-45-21-19-43-34(41)38-16-13-25(14-17-38)31-29-12-11-28(35)22-27(29)10-9-26-8-5-15-36-32(26)31/h2-8,11-12,15,22,30,39H,9-10,13-14,16-21,23H2,1H3/t30-/m1/s1.
What are the key properties of 2-[2-[[(2S)-2-hydroxy-2-phenylethyl]-methylcarbamoyl]oxyethyldisulfanyl]ethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate?
2-[2-[[(2S)-2-hydroxy-2-phenylethyl]-methylcarbamoyl]oxyethyldisulfanyl]ethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate has a molecular weight of 668.28 g/mol, XLogP of 7.05, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(2S)-2-hydroxy-2-phenylethyl]-methylcarbamoyl]oxyethyldisulfanyl]ethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate is sourced from PubChem (CID 89001369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).