[(4S)-5-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-2-methyl-4-(morpholine-4-carbonylamino)-5-oxopentan-2-yl] 2-[3-[3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]spiro[1,2,4-trioxolane-5,2'-adamantane]-3-yl]ethyl carbonate

C52H71N5O13S — CID 58378089

About [(4S)-5-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-2-methyl-4-(morpholine-4-carbonylamino)-5-oxopentan-2-yl] 2-[3-[3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]spiro[1,2,4-trioxolane-5,2'-adamantane]-3-yl]ethyl carbonate

[(4S)-5-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-2-methyl-4-(morpholine-4-carbonylamino)-5-oxopentan-2-yl] 2-[3-[3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]spiro[1,2,4-trioxolane-5,2'-adamantane]-3-yl]ethyl carbonate (PubChem CID 58378089) has the molecular formula C52H71N5O13S and a molecular weight of 1006.23 g/mol. Its IUPAC name is [(4S)-5-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-2-methyl-4-(morpholine-4-carbonylamino)-5-oxopentan-2-yl] 2-[3-[3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]spiro[1,2,4-trioxolane-5,2'-adamantane]-3-yl]ethyl carbonate.

Molecular Properties

• Compound Name: [(4S)-5-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-2-methyl-4-(morpholine-4-carbonylamino)-5-oxopentan-2-yl] 2-[3-[3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]spiro[1,2,4-trioxolane-5,2'-adamantane]-3-yl]ethyl carbonate
• PubChem CID: 58378089
• Molecular Formula: C52H71N5O13S
• Molecular Weight: 1006.23 g/mol
• Exact Mass: 1005.48
• IUPAC Name: [(4S)-5-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-2-methyl-4-(morpholine-4-carbonylamino)-5-oxopentan-2-yl] 2-[3-[3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]spiro[1,2,4-trioxolane-5,2'-adamantane]-3-yl]ethyl carbonate
• SMILES: CC(C)(C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)OC(=O)OCCC1(CCC(=O)NCCCN2CCCC2=O)OOC2(O1)C1CC3CC(C1)CC2C3
• InChI: InChI=1S/C52H71N5O13S/c1-50(2,36-44(55-48(61)57-25-28-65-29-26-57)47(60)54-42(17-16-37-11-5-3-6-12-37)19-30-71(63,64)43-13-7-4-8-14-43)67-49(62)66-27-21-51(20-18-45(58)53-22-10-24-56-23-9-15-46(56)59)68-52(70-69-51)40-32-38-31-39(34-40)35-41(52)33-38/h3-8,11-14,19,30,38-42,44H,9-10,15-18,20-29,31-36H2,1-2H3,(H,53,58)(H,54,60)(H,55,61)/b30-19+/t38?,39?,40?,41?,42-,44-,51?,52?/m0/s1
• InChIKey: HQZTVTWXLZRRJE-FKPRGMHSSA-N
• XLogP: 5.95
• TPSA: 217.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1006.23
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4S)-5-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-2-methyl-4-(morpholine-4-carbonylamino)-5-oxopentan-2-yl] 2-[3-[3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]spiro[1,2,4-trioxolane-5,2'-adamantane]-3-yl]ethyl carbonate?

The IUPAC name of [(4S)-5-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-2-methyl-4-(morpholine-4-carbonylamino)-5-oxopentan-2-yl] 2-[3-[3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]spiro[1,2,4-trioxolane-5,2'-adamantane]-3-yl]ethyl carbonate (CID 58378089) is [(4S)-5-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-2-methyl-4-(morpholine-4-carbonylamino)-5-oxopentan-2-yl] 2-[3-[3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]spiro[1,2,4-trioxolane-5,2'-adamantane]-3-yl]ethyl carbonate.

What is the SMILES notation for [(4S)-5-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-2-methyl-4-(morpholine-4-carbonylamino)-5-oxopentan-2-yl] 2-[3-[3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]spiro[1,2,4-trioxolane-5,2'-adamantane]-3-yl]ethyl carbonate?

The canonical SMILES for [(4S)-5-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-2-methyl-4-(morpholine-4-carbonylamino)-5-oxopentan-2-yl] 2-[3-[3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]spiro[1,2,4-trioxolane-5,2'-adamantane]-3-yl]ethyl carbonate is CC(C)(C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)OC(=O)OCCC1(CCC(=O)NCCCN2CCCC2=O)OOC2(O1)C1CC3CC(C1)CC2C3.

What is the InChIKey of [(4S)-5-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-2-methyl-4-(morpholine-4-carbonylamino)-5-oxopentan-2-yl] 2-[3-[3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]spiro[1,2,4-trioxolane-5,2'-adamantane]-3-yl]ethyl carbonate?

The InChIKey is HQZTVTWXLZRRJE-FKPRGMHSSA-N. The full InChI is InChI=1S/C52H71N5O13S/c1-50(2,36-44(55-48(61)57-25-28-65-29-26-57)47(60)54-42(17-16-37-11-5-3-6-12-37)19-30-71(63,64)43-13-7-4-8-14-43)67-49(62)66-27-21-51(20-18-45(58)53-22-10-24-56-23-9-15-46(56)59)68-52(70-69-51)40-32-38-31-39(34-40)35-41(52)33-38/h3-8,11-14,19,30,38-42,44H,9-10,15-18,20-29,31-36H2,1-2H3,(H,53,58)(H,54,60)(H,55,61)/b30-19+/t38?,39?,40?,41?,42-,44-,51?,52?/m0/s1.

What are the key properties of [(4S)-5-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-2-methyl-4-(morpholine-4-carbonylamino)-5-oxopentan-2-yl] 2-[3-[3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]spiro[1,2,4-trioxolane-5,2'-adamantane]-3-yl]ethyl carbonate?

[(4S)-5-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-2-methyl-4-(morpholine-4-carbonylamino)-5-oxopentan-2-yl] 2-[3-[3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]spiro[1,2,4-trioxolane-5,2'-adamantane]-3-yl]ethyl carbonate has a molecular weight of 1006.23 g/mol, XLogP of 5.95, 22 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S)-5-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-2-methyl-4-(morpholine-4-carbonylamino)-5-oxopentan-2-yl] 2-[3-[3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]spiro[1,2,4-trioxolane-5,2'-adamantane]-3-yl]ethyl carbonate is sourced from PubChem (CID 58378089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).