(2S,4R)-N-(1,1-dioxothian-4-yl)-N-methyl-4-[(4-methylbenzoyl)amino]pyrrolidine-2-carboxamide

C19H27N3O4S — CID 50975964

IUPAC(2S,4R)-N-(1,1-dioxothian-4-yl)-N-methyl-4-[(4-methylbenzoyl)amino]pyrrolidine-2-carboxamide
SMILESCc1ccc(C(=O)N[C@H]2CN[C@H](C(=O)N(C)C3CCS(=O)(=O)CC3)C2)cc1
InChIInChI=1S/C19H27N3O4S/c1-13-3-5-14(6-4-13)18(23)21-15-11-17(20-12-15)19(24)22(2)16-7-9-27(25,26)10-8-16/h3-6,15-17,20H,7-12H2,1-2H3,(H,21,23)/t15-,17+/m1/s1
InChIKeyVAXREWROHJCZSV-WBVHZDCISA-N
MW393.51 g/mol
LogP0.49
Rot. Bonds4

About (2S,4R)-N-(1,1-dioxothian-4-yl)-N-methyl-4-[(4-methylbenzoyl)amino]pyrrolidine-2-carboxamide

(2S,4R)-N-(1,1-dioxothian-4-yl)-N-methyl-4-[(4-methylbenzoyl)amino]pyrrolidine-2-carboxamide (PubChem CID 50975964) has the molecular formula C19H27N3O4S and a molecular weight of 393.51 g/mol. Its IUPAC name is (2S,4R)-N-(1,1-dioxothian-4-yl)-N-methyl-4-[(4-methylbenzoyl)amino]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-(1,1-dioxothian-4-yl)-N-methyl-4-[(4-methylbenzoyl)amino]pyrrolidine-2-carboxamide
PubChem CID50975964
Molecular FormulaC19H27N3O4S
Molecular Weight393.51 g/mol
Exact Mass393.17
IUPAC Name(2S,4R)-N-(1,1-dioxothian-4-yl)-N-methyl-4-[(4-methylbenzoyl)amino]pyrrolidine-2-carboxamide
SMILESCc1ccc(C(=O)N[C@H]2CN[C@H](C(=O)N(C)C3CCS(=O)(=O)CC3)C2)cc1
InChIInChI=1S/C19H27N3O4S/c1-13-3-5-14(6-4-13)18(23)21-15-11-17(20-12-15)19(24)22(2)16-7-9-27(25,26)10-8-16/h3-6,15-17,20H,7-12H2,1-2H3,(H,21,23)/t15-,17+/m1/s1
InChIKeyVAXREWROHJCZSV-WBVHZDCISA-N
XLogP0.49
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,4R)-N-(1,1-dioxothian-4-yl)-N-methyl-4-[(4-methylbenzoyl)amino]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

2-[[4-[(4-methylbenzoyl)amino]pyrrolidine-2-carbonyl]amino]acetic acid
CID 67392326
N-[(3R)-1,1-dioxothiolan-3-yl]-N,4-dimethylbenzamide
CID 7430109
N-cyclobutyl-4-methylbenzamide
CID 23530676
(3S,5R)-5-[(4-methylbenzoyl)amino]piperidine-3-carboxylic acid
CID 69063228
4-methyl-N-[(1R,3R)-3-methylcyclohexyl]benzamide
CID 41098153
N-cyclooctyl-4-methylbenzamide
CID 3995245
N-(1,1-dioxothiolan-3-yl)-4-methoxy-N-methylpyrrolidine-2-carboxamide
CID 61214617
4-N-(2,5-dimethylphenyl)-1-N-(1,1-dioxothiolan-3-yl)benzene-1,4-dicarboxamide
CID 109048143
4-N-(1,1-dioxothiolan-3-yl)-4-N-methyl-1-N-(4-methylphenyl)cyclohexane-1,4-dicarboxamide
CID 109149268
N-(1,1-dioxothian-4-yl)-4-fluoro-3-methylbenzamide
CID 63212616
N-(1-iodopiperidin-4-yl)-4-methylbenzamide
CID 148698295
N-(1,1-dioxothiolan-3-yl)-N-methyl-1,2,3,4-tetrahydroquinoxaline-2-carboxamide
CID 107356032

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-(1,1-dioxothian-4-yl)-N-methyl-4-[(4-methylbenzoyl)amino]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-(1,1-dioxothian-4-yl)-N-methyl-4-[(4-methylbenzoyl)amino]pyrrolidine-2-carboxamide (CID 50975964) is (2S,4R)-N-(1,1-dioxothian-4-yl)-N-methyl-4-[(4-methylbenzoyl)amino]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-(1,1-dioxothian-4-yl)-N-methyl-4-[(4-methylbenzoyl)amino]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-(1,1-dioxothian-4-yl)-N-methyl-4-[(4-methylbenzoyl)amino]pyrrolidine-2-carboxamide is Cc1ccc(C(=O)N[C@H]2CN[C@H](C(=O)N(C)C3CCS(=O)(=O)CC3)C2)cc1.
What is the InChIKey of (2S,4R)-N-(1,1-dioxothian-4-yl)-N-methyl-4-[(4-methylbenzoyl)amino]pyrrolidine-2-carboxamide?
The InChIKey is VAXREWROHJCZSV-WBVHZDCISA-N. The full InChI is InChI=1S/C19H27N3O4S/c1-13-3-5-14(6-4-13)18(23)21-15-11-17(20-12-15)19(24)22(2)16-7-9-27(25,26)10-8-16/h3-6,15-17,20H,7-12H2,1-2H3,(H,21,23)/t15-,17+/m1/s1.
What are the key properties of (2S,4R)-N-(1,1-dioxothian-4-yl)-N-methyl-4-[(4-methylbenzoyl)amino]pyrrolidine-2-carboxamide?
(2S,4R)-N-(1,1-dioxothian-4-yl)-N-methyl-4-[(4-methylbenzoyl)amino]pyrrolidine-2-carboxamide has a molecular weight of 393.51 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-(1,1-dioxothian-4-yl)-N-methyl-4-[(4-methylbenzoyl)amino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 50975964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).