(2S,4R)-2-tert-butyl-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]carbamoyl]-4-(2,4-dimethylphenyl)sulfonylpyrrolidine-1-carboxylic acid

C26H37N3O7S — CID 121248716

IUPAC(2S,4R)-2-tert-butyl-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]carbamoyl]-4-(2,4-dimethylphenyl)sulfonylpyrrolidine-1-carboxylic acid
SMILESCC[C@H](NC(=O)[C@@]1(C(C)(C)C)C[C@@H](S(=O)(=O)c2ccc(C)cc2C)CN1C(=O)O)C(=O)C(=O)NC1CC1
InChIInChI=1S/C26H37N3O7S/c1-7-19(21(30)22(31)27-17-9-10-17)28-23(32)26(25(4,5)6)13-18(14-29(26)24(33)34)37(35,36)20-11-8-15(2)12-16(20)3/h8,11-12,17-19H,7,9-10,13-14H2,1-6H3,(H,27,31)(H,28,32)(H,33,34)/t18-,19+,26-/m1/s1
InChIKeyILSUODZVANLDCH-UYXZNNOOSA-N
MW535.66 g/mol
LogP2.36
Rot. Bonds8

About (2S,4R)-2-tert-butyl-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]carbamoyl]-4-(2,4-dimethylphenyl)sulfonylpyrrolidine-1-carboxylic acid

(2S,4R)-2-tert-butyl-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]carbamoyl]-4-(2,4-dimethylphenyl)sulfonylpyrrolidine-1-carboxylic acid (PubChem CID 121248716) has the molecular formula C26H37N3O7S and a molecular weight of 535.66 g/mol. Its IUPAC name is (2S,4R)-2-tert-butyl-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]carbamoyl]-4-(2,4-dimethylphenyl)sulfonylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-2-tert-butyl-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]carbamoyl]-4-(2,4-dimethylphenyl)sulfonylpyrrolidine-1-carboxylic acid
PubChem CID121248716
Molecular FormulaC26H37N3O7S
Molecular Weight535.66 g/mol
Exact Mass535.24
IUPAC Name(2S,4R)-2-tert-butyl-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]carbamoyl]-4-(2,4-dimethylphenyl)sulfonylpyrrolidine-1-carboxylic acid
SMILESCC[C@H](NC(=O)[C@@]1(C(C)(C)C)C[C@@H](S(=O)(=O)c2ccc(C)cc2C)CN1C(=O)O)C(=O)C(=O)NC1CC1
InChIInChI=1S/C26H37N3O7S/c1-7-19(21(30)22(31)27-17-9-10-17)28-23(32)26(25(4,5)6)13-18(14-29(26)24(33)34)37(35,36)20-11-8-15(2)12-16(20)3/h8,11-12,17-19H,7,9-10,13-14H2,1-6H3,(H,27,31)(H,28,32)(H,33,34)/t18-,19+,26-/m1/s1
InChIKeyILSUODZVANLDCH-UYXZNNOOSA-N
XLogP2.36
TPSA149.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.66
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (2S,4R)-2-tert-butyl-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]carbamoyl]-4-(2,4-dimethylphenyl)sulfonylpyrrolidine-1-carboxylic acid with MolForge

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Related Compounds

N-[1-(2-ethylbutanoyl)piperidin-4-yl]-2,4-dimethylbenzenesulfonamide
CID 108566141
(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxamide
CID 71577302
(2R)-N-cyclopropyl-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylacetamide
CID 9038052
N-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 108560662
3-(4-chlorophenyl)-N-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]propanamide
CID 108562318
N-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-2-(4-ethoxyphenoxy)acetamide
CID 108562193
N-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-4-methylbenzamide
CID 108559242
4-(2,4-dimethylphenyl)sulfonylcyclohexan-1-one
CID 117037250
2-chloro-N-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]benzamide
CID 108559899
N-[1-(4-chlorophenyl)propyl]-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 24613397
N-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-3,4-dimethylbenzamide
CID 108562672
2,4-dimethyl-N-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 112995675

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-tert-butyl-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]carbamoyl]-4-(2,4-dimethylphenyl)sulfonylpyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-2-tert-butyl-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]carbamoyl]-4-(2,4-dimethylphenyl)sulfonylpyrrolidine-1-carboxylic acid (CID 121248716) is (2S,4R)-2-tert-butyl-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]carbamoyl]-4-(2,4-dimethylphenyl)sulfonylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-2-tert-butyl-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]carbamoyl]-4-(2,4-dimethylphenyl)sulfonylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-2-tert-butyl-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]carbamoyl]-4-(2,4-dimethylphenyl)sulfonylpyrrolidine-1-carboxylic acid is CC[C@H](NC(=O)[C@@]1(C(C)(C)C)C[C@@H](S(=O)(=O)c2ccc(C)cc2C)CN1C(=O)O)C(=O)C(=O)NC1CC1.
What is the InChIKey of (2S,4R)-2-tert-butyl-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]carbamoyl]-4-(2,4-dimethylphenyl)sulfonylpyrrolidine-1-carboxylic acid?
The InChIKey is ILSUODZVANLDCH-UYXZNNOOSA-N. The full InChI is InChI=1S/C26H37N3O7S/c1-7-19(21(30)22(31)27-17-9-10-17)28-23(32)26(25(4,5)6)13-18(14-29(26)24(33)34)37(35,36)20-11-8-15(2)12-16(20)3/h8,11-12,17-19H,7,9-10,13-14H2,1-6H3,(H,27,31)(H,28,32)(H,33,34)/t18-,19+,26-/m1/s1.
What are the key properties of (2S,4R)-2-tert-butyl-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]carbamoyl]-4-(2,4-dimethylphenyl)sulfonylpyrrolidine-1-carboxylic acid?
(2S,4R)-2-tert-butyl-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]carbamoyl]-4-(2,4-dimethylphenyl)sulfonylpyrrolidine-1-carboxylic acid has a molecular weight of 535.66 g/mol, XLogP of 2.36, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-tert-butyl-2-[[(3S)-1-(cyclopropylamino)-1,2-dioxopentan-3-yl]carbamoyl]-4-(2,4-dimethylphenyl)sulfonylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 121248716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).