[4-[2-[4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyloxy]phenyl]propan-2-yl]phenyl] N-[(3R)-1,1-dioxothiolan-3-yl]carbamate

C25H30N2O8S2 — CID 98326732

IUPAC[4-[2-[4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyloxy]phenyl]propan-2-yl]phenyl] N-[(3R)-1,1-dioxothiolan-3-yl]carbamate
SMILESCC(C)(c1ccc(OC(=O)N[C@@H]2CCS(=O)(=O)C2)cc1)c1ccc(OC(=O)N[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C25H30N2O8S2/c1-25(2,17-3-7-21(8-4-17)34-23(28)26-19-11-13-36(30,31)15-19)18-5-9-22(10-6-18)35-24(29)27-20-12-14-37(32,33)16-20/h3-10,19-20H,11-16H2,1-2H3,(H,26,28)(H,27,29)/t19-,20-/m1/s1
InChIKeyQICXMZFJKBFXOW-WOJBJXKFSA-N
MW550.66 g/mol
LogP2.56
Rot. Bonds6

About [4-[2-[4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyloxy]phenyl]propan-2-yl]phenyl] N-[(3R)-1,1-dioxothiolan-3-yl]carbamate

[4-[2-[4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyloxy]phenyl]propan-2-yl]phenyl] N-[(3R)-1,1-dioxothiolan-3-yl]carbamate (PubChem CID 98326732) has the molecular formula C25H30N2O8S2 and a molecular weight of 550.66 g/mol. Its IUPAC name is [4-[2-[4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyloxy]phenyl]propan-2-yl]phenyl] N-[(3R)-1,1-dioxothiolan-3-yl]carbamate.

Molecular Properties

Compound Name[4-[2-[4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyloxy]phenyl]propan-2-yl]phenyl] N-[(3R)-1,1-dioxothiolan-3-yl]carbamate
PubChem CID98326732
Molecular FormulaC25H30N2O8S2
Molecular Weight550.66 g/mol
Exact Mass550.14
IUPAC Name[4-[2-[4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyloxy]phenyl]propan-2-yl]phenyl] N-[(3R)-1,1-dioxothiolan-3-yl]carbamate
SMILESCC(C)(c1ccc(OC(=O)N[C@@H]2CCS(=O)(=O)C2)cc1)c1ccc(OC(=O)N[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C25H30N2O8S2/c1-25(2,17-3-7-21(8-4-17)34-23(28)26-19-11-13-36(30,31)15-19)18-5-9-22(10-6-18)35-24(29)27-20-12-14-37(32,33)16-20/h3-10,19-20H,11-16H2,1-2H3,(H,26,28)(H,27,29)/t19-,20-/m1/s1
InChIKeyQICXMZFJKBFXOW-WOJBJXKFSA-N
XLogP2.56
TPSA144.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.66
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [4-[2-[4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyloxy]phenyl]propan-2-yl]phenyl] N-[(3R)-1,1-dioxothiolan-3-yl]carbamate with MolForge

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Related Compounds

methyl N-(1,1-dioxothiolan-3-yl)carbamate
CID 2999519
N-(1,1-dioxothiolan-3-yl)-2-(4-methoxyphenyl)acetamide
CID 17013970
N'-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)oxamide
CID 108526829
(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-[4-(2-phenylpropan-2-yl)phenoxy]propan-2-ol
CID 6591054
N-[(3S)-1,1-dioxothiolan-3-yl]-4-propan-2-yloxybenzamide
CID 7164305
2-[4-[(1S)-2,2-dichlorocyclopropyl]phenoxy]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylpropanamide
CID 96557259
1-(4-tert-butylphenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]cyclopropane-1-carboxamide
CID 94092482
N-(1,1-dioxothiolan-3-yl)-4-(trifluoromethyl)benzamide
CID 17475086
4-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)-4-oxobutanamide
CID 110297964
1-[2-(3,4-dimethoxyphenyl)propan-2-yl]-3-(1,1-dioxothiolan-3-yl)urea
CID 113216626
N-(1,1-dioxothiolan-3-yl)-N'-(4-methoxyphenyl)oxamide
CID 108502630
N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 40634625

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyloxy]phenyl]propan-2-yl]phenyl] N-[(3R)-1,1-dioxothiolan-3-yl]carbamate?
The IUPAC name of [4-[2-[4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyloxy]phenyl]propan-2-yl]phenyl] N-[(3R)-1,1-dioxothiolan-3-yl]carbamate (CID 98326732) is [4-[2-[4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyloxy]phenyl]propan-2-yl]phenyl] N-[(3R)-1,1-dioxothiolan-3-yl]carbamate.
What is the SMILES notation for [4-[2-[4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyloxy]phenyl]propan-2-yl]phenyl] N-[(3R)-1,1-dioxothiolan-3-yl]carbamate?
The canonical SMILES for [4-[2-[4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyloxy]phenyl]propan-2-yl]phenyl] N-[(3R)-1,1-dioxothiolan-3-yl]carbamate is CC(C)(c1ccc(OC(=O)N[C@@H]2CCS(=O)(=O)C2)cc1)c1ccc(OC(=O)N[C@@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of [4-[2-[4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyloxy]phenyl]propan-2-yl]phenyl] N-[(3R)-1,1-dioxothiolan-3-yl]carbamate?
The InChIKey is QICXMZFJKBFXOW-WOJBJXKFSA-N. The full InChI is InChI=1S/C25H30N2O8S2/c1-25(2,17-3-7-21(8-4-17)34-23(28)26-19-11-13-36(30,31)15-19)18-5-9-22(10-6-18)35-24(29)27-20-12-14-37(32,33)16-20/h3-10,19-20H,11-16H2,1-2H3,(H,26,28)(H,27,29)/t19-,20-/m1/s1.
What are the key properties of [4-[2-[4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyloxy]phenyl]propan-2-yl]phenyl] N-[(3R)-1,1-dioxothiolan-3-yl]carbamate?
[4-[2-[4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyloxy]phenyl]propan-2-yl]phenyl] N-[(3R)-1,1-dioxothiolan-3-yl]carbamate has a molecular weight of 550.66 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyloxy]phenyl]propan-2-yl]phenyl] N-[(3R)-1,1-dioxothiolan-3-yl]carbamate is sourced from PubChem (CID 98326732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).