N-[(3R)-1,1-dioxothiolan-3-yl]-4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-N-(2-methylpropyl)-1H-pyrrole-2-carboxamide

C17H28N2O4S — CID 8005866

IUPACN-[(3R)-1,1-dioxothiolan-3-yl]-4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-N-(2-methylpropyl)-1H-pyrrole-2-carboxamide
SMILESCc1[nH]c(C(=O)N(CC(C)C)[C@@H]2CCS(=O)(=O)C2)c(C)c1[C@@H](C)O
InChIInChI=1S/C17H28N2O4S/c1-10(2)8-19(14-6-7-24(22,23)9-14)17(21)16-11(3)15(13(5)20)12(4)18-16/h10,13-14,18,20H,6-9H2,1-5H3/t13-,14-/m1/s1
InChIKeyAXBHNYXWJBDYIE-ZIAGYGMSSA-N
MW356.49 g/mol
LogP1.97
Rot. Bonds5

About N-[(3R)-1,1-dioxothiolan-3-yl]-4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-N-(2-methylpropyl)-1H-pyrrole-2-carboxamide

N-[(3R)-1,1-dioxothiolan-3-yl]-4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-N-(2-methylpropyl)-1H-pyrrole-2-carboxamide (PubChem CID 8005866) has the molecular formula C17H28N2O4S and a molecular weight of 356.49 g/mol. Its IUPAC name is N-[(3R)-1,1-dioxothiolan-3-yl]-4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-N-(2-methylpropyl)-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1,1-dioxothiolan-3-yl]-4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-N-(2-methylpropyl)-1H-pyrrole-2-carboxamide
PubChem CID8005866
Molecular FormulaC17H28N2O4S
Molecular Weight356.49 g/mol
Exact Mass356.18
IUPAC NameN-[(3R)-1,1-dioxothiolan-3-yl]-4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-N-(2-methylpropyl)-1H-pyrrole-2-carboxamide
SMILESCc1[nH]c(C(=O)N(CC(C)C)[C@@H]2CCS(=O)(=O)C2)c(C)c1[C@@H](C)O
InChIInChI=1S/C17H28N2O4S/c1-10(2)8-19(14-6-7-24(22,23)9-14)17(21)16-11(3)15(13(5)20)12(4)18-16/h10,13-14,18,20H,6-9H2,1-5H3/t13-,14-/m1/s1
InChIKeyAXBHNYXWJBDYIE-ZIAGYGMSSA-N
XLogP1.97
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-4-phenylbenzamide
CID 41076102
(E)-N-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenyl)-N-(2-methylpropyl)prop-2-enamide
CID 6224010
methyl 5-[[(3S)-1,1-dioxothiolan-3-yl]-prop-2-enylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 52512547
N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-(2-phenylethyl)benzamide
CID 167981858
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3,4,7-trimethyl-1H-indole-2-carboxamide
CID 70746777
3-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)benzamide
CID 18573583
N-[(3R)-1,1-dioxothiolan-3-yl]-4-methyl-N-(2-methylpropyl)-3-nitrobenzamide
CID 7259814
N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-4-(trifluoromethoxy)benzamide
CID 8001866
(E)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-methoxyphenyl)-N-(2-methylpropyl)prop-2-enamide
CID 7260080
N-[(3S)-1,1-dioxothiolan-3-yl]-5-methoxy-3-methyl-N-(2-methylpropyl)-1-benzofuran-2-carboxamide
CID 30826414
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-(2-oxo-1-pyridinyl)acetamide
CID 9317338
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(3-methylbutyl)urea
CID 110299715

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-N-(2-methylpropyl)-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(3R)-1,1-dioxothiolan-3-yl]-4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-N-(2-methylpropyl)-1H-pyrrole-2-carboxamide (CID 8005866) is N-[(3R)-1,1-dioxothiolan-3-yl]-4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-N-(2-methylpropyl)-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(3R)-1,1-dioxothiolan-3-yl]-4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-N-(2-methylpropyl)-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(3R)-1,1-dioxothiolan-3-yl]-4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-N-(2-methylpropyl)-1H-pyrrole-2-carboxamide is Cc1[nH]c(C(=O)N(CC(C)C)[C@@H]2CCS(=O)(=O)C2)c(C)c1[C@@H](C)O.
What is the InChIKey of N-[(3R)-1,1-dioxothiolan-3-yl]-4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-N-(2-methylpropyl)-1H-pyrrole-2-carboxamide?
The InChIKey is AXBHNYXWJBDYIE-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H28N2O4S/c1-10(2)8-19(14-6-7-24(22,23)9-14)17(21)16-11(3)15(13(5)20)12(4)18-16/h10,13-14,18,20H,6-9H2,1-5H3/t13-,14-/m1/s1.
What are the key properties of N-[(3R)-1,1-dioxothiolan-3-yl]-4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-N-(2-methylpropyl)-1H-pyrrole-2-carboxamide?
N-[(3R)-1,1-dioxothiolan-3-yl]-4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-N-(2-methylpropyl)-1H-pyrrole-2-carboxamide has a molecular weight of 356.49 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1,1-dioxothiolan-3-yl]-4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-N-(2-methylpropyl)-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 8005866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).