[4-[[(7R,8S)-7-ethoxycarbonyl-1,4-dioxaspiro[4.5]decan-8-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-dimethylsulfanium

C25H37N2O7S+ — CID 87300783

IUPAC[4-[[(7R,8S)-7-ethoxycarbonyl-1,4-dioxaspiro[4.5]decan-8-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-dimethylsulfanium
SMILESCCOC(=O)[C@@H]1CC2(CC[C@@H]1NC(=O)C(CC[S+](C)C)NC(=O)OCc1ccccc1)OCCO2
InChIInChI=1S/C25H36N2O7S/c1-4-31-23(29)19-16-25(33-13-14-34-25)12-10-20(19)26-22(28)21(11-15-35(2)3)27-24(30)32-17-18-8-6-5-7-9-18/h5-9,19-21H,4,10-17H2,1-3H3,(H-,26,27,28,30)/p+1/t19-,20+,21?/m1/s1
InChIKeyPJQFPGDALWTFFP-PDYHCXRVSA-O
MW509.65 g/mol
LogP2.14
Rot. Bonds10

About [4-[[(7R,8S)-7-ethoxycarbonyl-1,4-dioxaspiro[4.5]decan-8-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-dimethylsulfanium

[4-[[(7R,8S)-7-ethoxycarbonyl-1,4-dioxaspiro[4.5]decan-8-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-dimethylsulfanium (PubChem CID 87300783) has the molecular formula C25H37N2O7S+ and a molecular weight of 509.65 g/mol. Its IUPAC name is [4-[[(7R,8S)-7-ethoxycarbonyl-1,4-dioxaspiro[4.5]decan-8-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-dimethylsulfanium.

Molecular Properties

Compound Name[4-[[(7R,8S)-7-ethoxycarbonyl-1,4-dioxaspiro[4.5]decan-8-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-dimethylsulfanium
PubChem CID87300783
Molecular FormulaC25H37N2O7S+
Molecular Weight509.65 g/mol
Exact Mass509.23
IUPAC Name[4-[[(7R,8S)-7-ethoxycarbonyl-1,4-dioxaspiro[4.5]decan-8-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-dimethylsulfanium
SMILESCCOC(=O)[C@@H]1CC2(CC[C@@H]1NC(=O)C(CC[S+](C)C)NC(=O)OCc1ccccc1)OCCO2
InChIInChI=1S/C25H36N2O7S/c1-4-31-23(29)19-16-25(33-13-14-34-25)12-10-20(19)26-22(28)21(11-15-35(2)3)27-24(30)32-17-18-8-6-5-7-9-18/h5-9,19-21H,4,10-17H2,1-3H3,(H-,26,27,28,30)/p+1/t19-,20+,21?/m1/s1
InChIKeyPJQFPGDALWTFFP-PDYHCXRVSA-O
XLogP2.14
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.65
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dicesium;cis-ethyl (1R,2S)-5-oxo-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylate;[(3S)-4-[[(7R,8S)-7-ethoxycarbonyl-1,4-dioxaspiro[4.5]decan-8-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-dimethylsulfanium;ethyl (7R,8S)-8-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]-1,4-dioxaspiro[4.5]decane-7-carboxylate;hydride;methane;oxido formate;sulfane;iodide
CID 159780572
cis-ethyl (1S,2R)-5,5-difluoro-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 58259539
benzyl N-[(7R,8S)-7-(methylamino)-1,4-dioxaspiro[4.5]decan-8-yl]carbamate
CID 58208830
benzyl N-[(7R,8S)-8-amino-1,4-dioxaspiro[4.5]decan-7-yl]carbamate
CID 141094427
benzyl (4S)-5-[[(1S,2S)-2-methylcyclohexyl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 126005486
ethyl (1R,2S,4S,5R)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 164669953
methyl (2S)-2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(phenylmethoxycarbonylamino)acetate
CID 58911777
benzyl N-[(2S)-1-(oxan-4-ylamino)-1-oxobutan-2-yl]carbamate
CID 118993050
ethyl (7R,8R)-8-(propylamino)-1,4-dioxaspiro[4.5]decane-7-carboxylate
CID 14552387
methyl 6-(phenylmethoxycarbonylamino)-1-oxaspiro[3.4]octane-7-carboxylate
CID 21307022
[4-(3-bromo-2-methylanilino)-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-dimethylsulfanium
CID 87071308
[(2S,3S)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]oxolan-2-yl] acetate
CID 54054053

Frequently Asked Questions

What is the IUPAC name of [4-[[(7R,8S)-7-ethoxycarbonyl-1,4-dioxaspiro[4.5]decan-8-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-dimethylsulfanium?
The IUPAC name of [4-[[(7R,8S)-7-ethoxycarbonyl-1,4-dioxaspiro[4.5]decan-8-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-dimethylsulfanium (CID 87300783) is [4-[[(7R,8S)-7-ethoxycarbonyl-1,4-dioxaspiro[4.5]decan-8-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-dimethylsulfanium.
What is the SMILES notation for [4-[[(7R,8S)-7-ethoxycarbonyl-1,4-dioxaspiro[4.5]decan-8-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-dimethylsulfanium?
The canonical SMILES for [4-[[(7R,8S)-7-ethoxycarbonyl-1,4-dioxaspiro[4.5]decan-8-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-dimethylsulfanium is CCOC(=O)[C@@H]1CC2(CC[C@@H]1NC(=O)C(CC[S+](C)C)NC(=O)OCc1ccccc1)OCCO2.
What is the InChIKey of [4-[[(7R,8S)-7-ethoxycarbonyl-1,4-dioxaspiro[4.5]decan-8-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-dimethylsulfanium?
The InChIKey is PJQFPGDALWTFFP-PDYHCXRVSA-O. The full InChI is InChI=1S/C25H36N2O7S/c1-4-31-23(29)19-16-25(33-13-14-34-25)12-10-20(19)26-22(28)21(11-15-35(2)3)27-24(30)32-17-18-8-6-5-7-9-18/h5-9,19-21H,4,10-17H2,1-3H3,(H-,26,27,28,30)/p+1/t19-,20+,21?/m1/s1.
What are the key properties of [4-[[(7R,8S)-7-ethoxycarbonyl-1,4-dioxaspiro[4.5]decan-8-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-dimethylsulfanium?
[4-[[(7R,8S)-7-ethoxycarbonyl-1,4-dioxaspiro[4.5]decan-8-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-dimethylsulfanium has a molecular weight of 509.65 g/mol, XLogP of 2.14, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(7R,8S)-7-ethoxycarbonyl-1,4-dioxaspiro[4.5]decan-8-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-dimethylsulfanium is sourced from PubChem (CID 87300783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).