tert-butyl-[[(1R)-1-[2-[(5S)-1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-2-oxoethyl]-2,3-dihydroinden-1-yl]amino]-oxidosulfanium

C24H31N3O6S — CID 175372731

IUPACtert-butyl-[[(1R)-1-[2-[(5S)-1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-2-oxoethyl]-2,3-dihydroinden-1-yl]amino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])N[C@@]1(CC(=O)[C@H]2C(=O)NC(=O)N(C3CCOCC3)C2=O)CCc2ccccc21
InChIInChI=1S/C24H31N3O6S/c1-23(2,3)34(32)26-24(11-8-15-6-4-5-7-17(15)24)14-18(28)19-20(29)25-22(31)27(21(19)30)16-9-12-33-13-10-16/h4-7,16,19,26H,8-14H2,1-3H3,(H,25,29,31)/t19-,24+,34?/m0/s1
InChIKeyDXUFPSVEUPGDOP-QCOYJYCBSA-N
MW489.59 g/mol
LogP1.71
Rot. Bonds6

About tert-butyl-[[(1R)-1-[2-[(5S)-1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-2-oxoethyl]-2,3-dihydroinden-1-yl]amino]-oxidosulfanium

tert-butyl-[[(1R)-1-[2-[(5S)-1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-2-oxoethyl]-2,3-dihydroinden-1-yl]amino]-oxidosulfanium (PubChem CID 175372731) has the molecular formula C24H31N3O6S and a molecular weight of 489.59 g/mol. Its IUPAC name is tert-butyl-[[(1R)-1-[2-[(5S)-1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-2-oxoethyl]-2,3-dihydroinden-1-yl]amino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[[(1R)-1-[2-[(5S)-1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-2-oxoethyl]-2,3-dihydroinden-1-yl]amino]-oxidosulfanium
PubChem CID175372731
Molecular FormulaC24H31N3O6S
Molecular Weight489.59 g/mol
Exact Mass489.19
IUPAC Nametert-butyl-[[(1R)-1-[2-[(5S)-1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-2-oxoethyl]-2,3-dihydroinden-1-yl]amino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])N[C@@]1(CC(=O)[C@H]2C(=O)NC(=O)N(C3CCOCC3)C2=O)CCc2ccccc21
InChIInChI=1S/C24H31N3O6S/c1-23(2,3)34(32)26-24(11-8-15-6-4-5-7-17(15)24)14-18(28)19-20(29)25-22(31)27(21(19)30)16-9-12-33-13-10-16/h4-7,16,19,26H,8-14H2,1-3H3,(H,25,29,31)/t19-,24+,34?/m0/s1
InChIKeyDXUFPSVEUPGDOP-QCOYJYCBSA-N
XLogP1.71
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(1R)-1-[2-[(5S)-1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-2-oxoethyl]-2,3-dihydroinden-1-yl]amino]-oxidosulfanium?
The IUPAC name of tert-butyl-[[(1R)-1-[2-[(5S)-1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-2-oxoethyl]-2,3-dihydroinden-1-yl]amino]-oxidosulfanium (CID 175372731) is tert-butyl-[[(1R)-1-[2-[(5S)-1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-2-oxoethyl]-2,3-dihydroinden-1-yl]amino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[[(1R)-1-[2-[(5S)-1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-2-oxoethyl]-2,3-dihydroinden-1-yl]amino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[[(1R)-1-[2-[(5S)-1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-2-oxoethyl]-2,3-dihydroinden-1-yl]amino]-oxidosulfanium is CC(C)(C)[S+]([O-])N[C@@]1(CC(=O)[C@H]2C(=O)NC(=O)N(C3CCOCC3)C2=O)CCc2ccccc21.
What is the InChIKey of tert-butyl-[[(1R)-1-[2-[(5S)-1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-2-oxoethyl]-2,3-dihydroinden-1-yl]amino]-oxidosulfanium?
The InChIKey is DXUFPSVEUPGDOP-QCOYJYCBSA-N. The full InChI is InChI=1S/C24H31N3O6S/c1-23(2,3)34(32)26-24(11-8-15-6-4-5-7-17(15)24)14-18(28)19-20(29)25-22(31)27(21(19)30)16-9-12-33-13-10-16/h4-7,16,19,26H,8-14H2,1-3H3,(H,25,29,31)/t19-,24+,34?/m0/s1.
What are the key properties of tert-butyl-[[(1R)-1-[2-[(5S)-1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-2-oxoethyl]-2,3-dihydroinden-1-yl]amino]-oxidosulfanium?
tert-butyl-[[(1R)-1-[2-[(5S)-1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-2-oxoethyl]-2,3-dihydroinden-1-yl]amino]-oxidosulfanium has a molecular weight of 489.59 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(1R)-1-[2-[(5S)-1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-2-oxoethyl]-2,3-dihydroinden-1-yl]amino]-oxidosulfanium is sourced from PubChem (CID 175372731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).