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

C24H31N3O7S — CID 175372759

IUPACtert-butyl-[[(4R)-4-[2-[(5S)-1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-2-oxoethyl]-2,3-dihydrochromen-4-yl]amino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])N[C@@]1(CC(=O)[C@H]2C(=O)NC(=O)N(C3CCOCC3)C2=O)CCOc2ccccc21
InChIInChI=1S/C24H31N3O7S/c1-23(2,3)35(32)26-24(10-13-34-18-7-5-4-6-16(18)24)14-17(28)19-20(29)25-22(31)27(21(19)30)15-8-11-33-12-9-15/h4-7,15,19,26H,8-14H2,1-3H3,(H,25,29,31)/t19-,24+,35?/m0/s1
InChIKeyJHKHPLIDXVOIET-SWQCAQSPSA-N
MW505.59 g/mol
LogP1.55
Rot. Bonds6

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

tert-butyl-[[(4R)-4-[2-[(5S)-1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-2-oxoethyl]-2,3-dihydrochromen-4-yl]amino]-oxidosulfanium (PubChem CID 175372759) has the molecular formula C24H31N3O7S and a molecular weight of 505.59 g/mol. Its IUPAC name is tert-butyl-[[(4R)-4-[2-[(5S)-1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-2-oxoethyl]-2,3-dihydrochromen-4-yl]amino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[[(4R)-4-[2-[(5S)-1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-2-oxoethyl]-2,3-dihydrochromen-4-yl]amino]-oxidosulfanium
PubChem CID175372759
Molecular FormulaC24H31N3O7S
Molecular Weight505.59 g/mol
Exact Mass505.19
IUPAC Nametert-butyl-[[(4R)-4-[2-[(5S)-1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-2-oxoethyl]-2,3-dihydrochromen-4-yl]amino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])N[C@@]1(CC(=O)[C@H]2C(=O)NC(=O)N(C3CCOCC3)C2=O)CCOc2ccccc21
InChIInChI=1S/C24H31N3O7S/c1-23(2,3)35(32)26-24(10-13-34-18-7-5-4-6-16(18)24)14-17(28)19-20(29)25-22(31)27(21(19)30)15-8-11-33-12-9-15/h4-7,15,19,26H,8-14H2,1-3H3,(H,25,29,31)/t19-,24+,35?/m0/s1
InChIKeyJHKHPLIDXVOIET-SWQCAQSPSA-N
XLogP1.55
TPSA137.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.59
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[[(4R)-4-[2-[(5S)-1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-2-oxoethyl]-2,3-dihydrochromen-4-yl]amino]-oxidosulfanium?
The IUPAC name of tert-butyl-[[(4R)-4-[2-[(5S)-1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-2-oxoethyl]-2,3-dihydrochromen-4-yl]amino]-oxidosulfanium (CID 175372759) is tert-butyl-[[(4R)-4-[2-[(5S)-1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-2-oxoethyl]-2,3-dihydrochromen-4-yl]amino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[[(4R)-4-[2-[(5S)-1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-2-oxoethyl]-2,3-dihydrochromen-4-yl]amino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[[(4R)-4-[2-[(5S)-1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-2-oxoethyl]-2,3-dihydrochromen-4-yl]amino]-oxidosulfanium is CC(C)(C)[S+]([O-])N[C@@]1(CC(=O)[C@H]2C(=O)NC(=O)N(C3CCOCC3)C2=O)CCOc2ccccc21.
What is the InChIKey of tert-butyl-[[(4R)-4-[2-[(5S)-1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-2-oxoethyl]-2,3-dihydrochromen-4-yl]amino]-oxidosulfanium?
The InChIKey is JHKHPLIDXVOIET-SWQCAQSPSA-N. The full InChI is InChI=1S/C24H31N3O7S/c1-23(2,3)35(32)26-24(10-13-34-18-7-5-4-6-16(18)24)14-17(28)19-20(29)25-22(31)27(21(19)30)15-8-11-33-12-9-15/h4-7,15,19,26H,8-14H2,1-3H3,(H,25,29,31)/t19-,24+,35?/m0/s1.
What are the key properties of tert-butyl-[[(4R)-4-[2-[(5S)-1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-2-oxoethyl]-2,3-dihydrochromen-4-yl]amino]-oxidosulfanium?
tert-butyl-[[(4R)-4-[2-[(5S)-1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-2-oxoethyl]-2,3-dihydrochromen-4-yl]amino]-oxidosulfanium has a molecular weight of 505.59 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(4R)-4-[2-[(5S)-1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-2-oxoethyl]-2,3-dihydrochromen-4-yl]amino]-oxidosulfanium is sourced from PubChem (CID 175372759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).