[5-[[(E)-3-(benzenesulfinyl)prop-2-enyl]amino]-2-methyl-4-(morpholine-4-carbonylamino)-5-oxopentan-2-yl] 2-[3',7'-dimethyl-3-[3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]spiro[1,2,4-trioxolane-5,2'-bicyclo[3.3.1]nonane]-3-yl]ethyl carbonate;ethylbenzene

C53H77N5O12S — CID 143931069

IUPAC[5-[[(E)-3-(benzenesulfinyl)prop-2-enyl]amino]-2-methyl-4-(morpholine-4-carbonylamino)-5-oxopentan-2-yl] 2-[3',7'-dimethyl-3-[3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]spiro[1,2,4-trioxolane-5,2'-bicyclo[3.3.1]nonane]-3-yl]ethyl carbonate;ethylbenzene
SMILESCC1CC2CC(C)C3(OOC(CCOC(=O)OC(C)(C)CC(NC(=O)N4CCOCC4)C(=O)NC/C=C/S(=O)c4ccccc4)(CCC(=O)NCCCN4CCCC4=O)O3)C(C1)C2.CCc1ccccc1
InChIInChI=1S/C45H67N5O12S.C8H10/c1-32-27-34-29-33(2)45(35(28-32)30-34)60-44(61-62-45,15-14-38(51)46-17-9-20-49-19-8-13-39(49)52)16-23-58-42(55)59-43(3,4)31-37(48-41(54)50-21-24-57-25-22-50)40(53)47-18-10-26-63(56)36-11-6-5-7-12-36;1-2-8-6-4-3-5-7-8/h5-7,10-12,26,32-35,37H,8-9,13-25,27-31H2,1-4H3,(H,46,51)(H,47,53)(H,48,54);3-7H,2H2,1H3/b26-10+;
InChIKeySWFPNPWBYNSFRD-UUCNOAMRSA-N
MW1008.29 g/mol
LogP7.17
Rot. Bonds20

About [5-[[(E)-3-(benzenesulfinyl)prop-2-enyl]amino]-2-methyl-4-(morpholine-4-carbonylamino)-5-oxopentan-2-yl] 2-[3',7'-dimethyl-3-[3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]spiro[1,2,4-trioxolane-5,2'-bicyclo[3.3.1]nonane]-3-yl]ethyl carbonate;ethylbenzene

[5-[[(E)-3-(benzenesulfinyl)prop-2-enyl]amino]-2-methyl-4-(morpholine-4-carbonylamino)-5-oxopentan-2-yl] 2-[3',7'-dimethyl-3-[3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]spiro[1,2,4-trioxolane-5,2'-bicyclo[3.3.1]nonane]-3-yl]ethyl carbonate;ethylbenzene (PubChem CID 143931069) has the molecular formula C53H77N5O12S and a molecular weight of 1008.29 g/mol. Its IUPAC name is [5-[[(E)-3-(benzenesulfinyl)prop-2-enyl]amino]-2-methyl-4-(morpholine-4-carbonylamino)-5-oxopentan-2-yl] 2-[3',7'-dimethyl-3-[3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]spiro[1,2,4-trioxolane-5,2'-bicyclo[3.3.1]nonane]-3-yl]ethyl carbonate;ethylbenzene.

Molecular Properties

Compound Name[5-[[(E)-3-(benzenesulfinyl)prop-2-enyl]amino]-2-methyl-4-(morpholine-4-carbonylamino)-5-oxopentan-2-yl] 2-[3',7'-dimethyl-3-[3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]spiro[1,2,4-trioxolane-5,2'-bicyclo[3.3.1]nonane]-3-yl]ethyl carbonate;ethylbenzene
PubChem CID143931069
Molecular FormulaC53H77N5O12S
Molecular Weight1008.29 g/mol
Exact Mass1007.53
IUPAC Name[5-[[(E)-3-(benzenesulfinyl)prop-2-enyl]amino]-2-methyl-4-(morpholine-4-carbonylamino)-5-oxopentan-2-yl] 2-[3',7'-dimethyl-3-[3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]spiro[1,2,4-trioxolane-5,2'-bicyclo[3.3.1]nonane]-3-yl]ethyl carbonate;ethylbenzene
SMILESCC1CC2CC(C)C3(OOC(CCOC(=O)OC(C)(C)CC(NC(=O)N4CCOCC4)C(=O)NC/C=C/S(=O)c4ccccc4)(CCC(=O)NCCCN4CCCC4=O)O3)C(C1)C2.CCc1ccccc1
InChIInChI=1S/C45H67N5O12S.C8H10/c1-32-27-34-29-33(2)45(35(28-32)30-34)60-44(61-62-45,15-14-38(51)46-17-9-20-49-19-8-13-39(49)52)16-23-58-42(55)59-43(3,4)31-37(48-41(54)50-21-24-57-25-22-50)40(53)47-18-10-26-63(56)36-11-6-5-7-12-36;1-2-8-6-4-3-5-7-8/h5-7,10-12,26,32-35,37H,8-9,13-25,27-31H2,1-4H3,(H,46,51)(H,47,53)(H,48,54);3-7H,2H2,1H3/b26-10+;
InChIKeySWFPNPWBYNSFRD-UUCNOAMRSA-N
XLogP7.17
TPSA200.37 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001008.29
LogP ≤ 57.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [5-[[(E)-3-(benzenesulfinyl)prop-2-enyl]amino]-2-methyl-4-(morpholine-4-carbonylamino)-5-oxopentan-2-yl] 2-[3',7'-dimethyl-3-[3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]spiro[1,2,4-trioxolane-5,2'-bicyclo[3.3.1]nonane]-3-yl]ethyl carbonate;ethylbenzene with MolForge

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Related Compounds

[(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
3-[3',7'-dimethyl-3-(2-oxoethyl)spiro[1,2,4-trioxolane-5,2'-bicyclo[3.3.1]nonane]-3-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 143931059
N-(2-morpholin-4-ylethyl)-3-[3-[2-[3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propylamino]-2-oxoethyl]spiro[1,2,4-trioxolane-5,2'-adamantane]-3-yl]propanamide
CID 44634140
N-[3-(2-oxopyrrolidin-1-yl)propyl]butanamide
CID 123515256
N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(4-phenylphenyl)acetamide
CID 27258939
4-chloro-N-(2-phenylethyl)butanamide;methane;1-(2-phenylethyl)pyrrolidin-2-one
CID 158371440
2-(dibenzylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
CID 86977003
tert-butyl N-[1-(2-morpholin-4-ylethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 72811822
benzyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(3-morpholin-4-ylpropylamino)-1-oxohexan-2-yl]carbamate
CID 110189169
(2R)-2-(3-oxo-1H-isoindol-2-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-phenylpropanamide
CID 92886577
methyl 2-(morpholine-4-carbonylamino)-3-phenylpropanoate
CID 3297862
(2S)-2-amino-4-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]pentanamide;hydrochloride
CID 119671605

Frequently Asked Questions

What is the IUPAC name of [5-[[(E)-3-(benzenesulfinyl)prop-2-enyl]amino]-2-methyl-4-(morpholine-4-carbonylamino)-5-oxopentan-2-yl] 2-[3',7'-dimethyl-3-[3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]spiro[1,2,4-trioxolane-5,2'-bicyclo[3.3.1]nonane]-3-yl]ethyl carbonate;ethylbenzene?
The IUPAC name of [5-[[(E)-3-(benzenesulfinyl)prop-2-enyl]amino]-2-methyl-4-(morpholine-4-carbonylamino)-5-oxopentan-2-yl] 2-[3',7'-dimethyl-3-[3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]spiro[1,2,4-trioxolane-5,2'-bicyclo[3.3.1]nonane]-3-yl]ethyl carbonate;ethylbenzene (CID 143931069) is [5-[[(E)-3-(benzenesulfinyl)prop-2-enyl]amino]-2-methyl-4-(morpholine-4-carbonylamino)-5-oxopentan-2-yl] 2-[3',7'-dimethyl-3-[3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]spiro[1,2,4-trioxolane-5,2'-bicyclo[3.3.1]nonane]-3-yl]ethyl carbonate;ethylbenzene.
What is the SMILES notation for [5-[[(E)-3-(benzenesulfinyl)prop-2-enyl]amino]-2-methyl-4-(morpholine-4-carbonylamino)-5-oxopentan-2-yl] 2-[3',7'-dimethyl-3-[3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]spiro[1,2,4-trioxolane-5,2'-bicyclo[3.3.1]nonane]-3-yl]ethyl carbonate;ethylbenzene?
The canonical SMILES for [5-[[(E)-3-(benzenesulfinyl)prop-2-enyl]amino]-2-methyl-4-(morpholine-4-carbonylamino)-5-oxopentan-2-yl] 2-[3',7'-dimethyl-3-[3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]spiro[1,2,4-trioxolane-5,2'-bicyclo[3.3.1]nonane]-3-yl]ethyl carbonate;ethylbenzene is CC1CC2CC(C)C3(OOC(CCOC(=O)OC(C)(C)CC(NC(=O)N4CCOCC4)C(=O)NC/C=C/S(=O)c4ccccc4)(CCC(=O)NCCCN4CCCC4=O)O3)C(C1)C2.CCc1ccccc1.
What is the InChIKey of [5-[[(E)-3-(benzenesulfinyl)prop-2-enyl]amino]-2-methyl-4-(morpholine-4-carbonylamino)-5-oxopentan-2-yl] 2-[3',7'-dimethyl-3-[3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]spiro[1,2,4-trioxolane-5,2'-bicyclo[3.3.1]nonane]-3-yl]ethyl carbonate;ethylbenzene?
The InChIKey is SWFPNPWBYNSFRD-UUCNOAMRSA-N. The full InChI is InChI=1S/C45H67N5O12S.C8H10/c1-32-27-34-29-33(2)45(35(28-32)30-34)60-44(61-62-45,15-14-38(51)46-17-9-20-49-19-8-13-39(49)52)16-23-58-42(55)59-43(3,4)31-37(48-41(54)50-21-24-57-25-22-50)40(53)47-18-10-26-63(56)36-11-6-5-7-12-36;1-2-8-6-4-3-5-7-8/h5-7,10-12,26,32-35,37H,8-9,13-25,27-31H2,1-4H3,(H,46,51)(H,47,53)(H,48,54);3-7H,2H2,1H3/b26-10+;.
What are the key properties of [5-[[(E)-3-(benzenesulfinyl)prop-2-enyl]amino]-2-methyl-4-(morpholine-4-carbonylamino)-5-oxopentan-2-yl] 2-[3',7'-dimethyl-3-[3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]spiro[1,2,4-trioxolane-5,2'-bicyclo[3.3.1]nonane]-3-yl]ethyl carbonate;ethylbenzene?
[5-[[(E)-3-(benzenesulfinyl)prop-2-enyl]amino]-2-methyl-4-(morpholine-4-carbonylamino)-5-oxopentan-2-yl] 2-[3',7'-dimethyl-3-[3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]spiro[1,2,4-trioxolane-5,2'-bicyclo[3.3.1]nonane]-3-yl]ethyl carbonate;ethylbenzene has a molecular weight of 1008.29 g/mol, XLogP of 7.17, 20 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(E)-3-(benzenesulfinyl)prop-2-enyl]amino]-2-methyl-4-(morpholine-4-carbonylamino)-5-oxopentan-2-yl] 2-[3',7'-dimethyl-3-[3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]spiro[1,2,4-trioxolane-5,2'-bicyclo[3.3.1]nonane]-3-yl]ethyl carbonate;ethylbenzene is sourced from PubChem (CID 143931069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).