(3S)-1-(3-methylbutyl)-5-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide

C20H29N3O4S — CID 51718003

IUPAC(3S)-1-(3-methylbutyl)-5-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
SMILESCC(C)CCN1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)CC1=O
InChIInChI=1S/C20H29N3O4S/c1-15(2)9-12-22-14-16(13-19(22)24)20(25)21-17-5-7-18(8-6-17)28(26,27)23-10-3-4-11-23/h5-8,15-16H,3-4,9-14H2,1-2H3,(H,21,25)/t16-/m0/s1
InChIKeyIXGODGJWLCFXEX-INIZCTEOSA-N
MW407.54 g/mol
LogP2.30
Rot. Bonds7

About (3S)-1-(3-methylbutyl)-5-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide

(3S)-1-(3-methylbutyl)-5-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide (PubChem CID 51718003) has the molecular formula C20H29N3O4S and a molecular weight of 407.54 g/mol. Its IUPAC name is (3S)-1-(3-methylbutyl)-5-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(3-methylbutyl)-5-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
PubChem CID51718003
Molecular FormulaC20H29N3O4S
Molecular Weight407.54 g/mol
Exact Mass407.19
IUPAC Name(3S)-1-(3-methylbutyl)-5-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
SMILESCC(C)CCN1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)CC1=O
InChIInChI=1S/C20H29N3O4S/c1-15(2)9-12-22-14-16(13-19(22)24)20(25)21-17-5-7-18(8-6-17)28(26,27)23-10-3-4-11-23/h5-8,15-16H,3-4,9-14H2,1-2H3,(H,21,25)/t16-/m0/s1
InChIKeyIXGODGJWLCFXEX-INIZCTEOSA-N
XLogP2.30
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-5-oxo-1-(2-phenylethyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
CID 2471735
N-[4-(azepan-1-ylsulfonyl)phenyl]-1-benzyl-5-oxopyrrolidine-3-carboxamide
CID 42996257
1-butyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide
CID 17082688
1-(3-methylbutyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 113185639
1-tert-butyl-5-oxo-N-(4-piperidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
CID 6497362
(3R)-N-(4-hydroxyphenyl)-5-oxo-1-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
CID 51720680
1-butyl-N-[4-(2-ethylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide
CID 17082673
(3R)-1-(3,4-dimethylphenyl)-5-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
CID 40964173
(3R)-1-(4-methoxyphenyl)-5-oxo-N-(4-piperidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
CID 40963809
(3S)-1-(2-methoxyphenyl)-5-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
CID 2118403
N-(4-piperidin-1-ylsulfonylphenyl)cyclohexanecarboxamide
CID 1013273
(3R)-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 26084911

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-methylbutyl)-5-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(3-methylbutyl)-5-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide (CID 51718003) is (3S)-1-(3-methylbutyl)-5-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(3-methylbutyl)-5-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(3-methylbutyl)-5-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide is CC(C)CCN1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)CC1=O.
What is the InChIKey of (3S)-1-(3-methylbutyl)-5-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide?
The InChIKey is IXGODGJWLCFXEX-INIZCTEOSA-N. The full InChI is InChI=1S/C20H29N3O4S/c1-15(2)9-12-22-14-16(13-19(22)24)20(25)21-17-5-7-18(8-6-17)28(26,27)23-10-3-4-11-23/h5-8,15-16H,3-4,9-14H2,1-2H3,(H,21,25)/t16-/m0/s1.
What are the key properties of (3S)-1-(3-methylbutyl)-5-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide?
(3S)-1-(3-methylbutyl)-5-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide has a molecular weight of 407.54 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-methylbutyl)-5-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 51718003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).