(3S,4S)-N-(2-methylpropyl)-1-(propan-2-ylcarbamothioyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide

C22H35N3O4S — CID 93150369

IUPAC(3S,4S)-N-(2-methylpropyl)-1-(propan-2-ylcarbamothioyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
SMILESCOc1cc([C@H]2CN(C(=S)NC(C)C)C[C@H]2C(=O)NCC(C)C)cc(OC)c1OC
InChIInChI=1S/C22H35N3O4S/c1-13(2)10-23-21(26)17-12-25(22(30)24-14(3)4)11-16(17)15-8-18(27-5)20(29-7)19(9-15)28-6/h8-9,13-14,16-17H,10-12H2,1-7H3,(H,23,26)(H,24,30)/t16-,17-/m1/s1
InChIKeyPAMMKIMCUCCHJM-IAGOWNOFSA-N
MW437.61 g/mol
LogP2.78
Rot. Bonds8

About (3S,4S)-N-(2-methylpropyl)-1-(propan-2-ylcarbamothioyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide

(3S,4S)-N-(2-methylpropyl)-1-(propan-2-ylcarbamothioyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide (PubChem CID 93150369) has the molecular formula C22H35N3O4S and a molecular weight of 437.61 g/mol. Its IUPAC name is (3S,4S)-N-(2-methylpropyl)-1-(propan-2-ylcarbamothioyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-(2-methylpropyl)-1-(propan-2-ylcarbamothioyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
PubChem CID93150369
Molecular FormulaC22H35N3O4S
Molecular Weight437.61 g/mol
Exact Mass437.23
IUPAC Name(3S,4S)-N-(2-methylpropyl)-1-(propan-2-ylcarbamothioyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
SMILESCOc1cc([C@H]2CN(C(=S)NC(C)C)C[C@H]2C(=O)NCC(C)C)cc(OC)c1OC
InChIInChI=1S/C22H35N3O4S/c1-13(2)10-23-21(26)17-12-25(22(30)24-14(3)4)11-16(17)15-8-18(27-5)20(29-7)19(9-15)28-6/h8-9,13-14,16-17H,10-12H2,1-7H3,(H,23,26)(H,24,30)/t16-,17-/m1/s1
InChIKeyPAMMKIMCUCCHJM-IAGOWNOFSA-N
XLogP2.78
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.61
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-N-butyl-1-(propan-2-ylcarbamothioyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93150396
(3R,4S)-1-(cyclopentanecarbonyl)-N-(2-methylpropyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93149829
(3S,4R)-N-[(4-fluorophenyl)methyl]-1-(propan-2-ylcarbamothioyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93150382
(3R,4S)-1-(3-methylbutanoyl)-N-(2-methylpropyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93149810
(3S,4R)-N-(2-methylpropyl)-1-(2-phenylacetyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93149834
(3R,4R)-3-N-butyl-1-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-1,3-dicarboxamide
CID 93150356
(3S,4R)-3-N-butyl-1-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-1,3-dicarboxamide
CID 93150355
1-(cyclopentanecarbonyl)-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42826298
1-(3-methylbutanoyl)-N-propyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42680578
(3R,4S)-1-(3-methylbutanoyl)-N-propyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93149957
4-(2,3-dimethoxyphenyl)-1-(ethylcarbamothioyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 42681425
(3R,4R)-4-(2,3-dimethoxyphenyl)-1-(ethylcarbamothioyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93152884

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-(2-methylpropyl)-1-(propan-2-ylcarbamothioyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-N-(2-methylpropyl)-1-(propan-2-ylcarbamothioyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide (CID 93150369) is (3S,4S)-N-(2-methylpropyl)-1-(propan-2-ylcarbamothioyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-N-(2-methylpropyl)-1-(propan-2-ylcarbamothioyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-N-(2-methylpropyl)-1-(propan-2-ylcarbamothioyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide is COc1cc([C@H]2CN(C(=S)NC(C)C)C[C@H]2C(=O)NCC(C)C)cc(OC)c1OC.
What is the InChIKey of (3S,4S)-N-(2-methylpropyl)-1-(propan-2-ylcarbamothioyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?
The InChIKey is PAMMKIMCUCCHJM-IAGOWNOFSA-N. The full InChI is InChI=1S/C22H35N3O4S/c1-13(2)10-23-21(26)17-12-25(22(30)24-14(3)4)11-16(17)15-8-18(27-5)20(29-7)19(9-15)28-6/h8-9,13-14,16-17H,10-12H2,1-7H3,(H,23,26)(H,24,30)/t16-,17-/m1/s1.
What are the key properties of (3S,4S)-N-(2-methylpropyl)-1-(propan-2-ylcarbamothioyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide?
(3S,4S)-N-(2-methylpropyl)-1-(propan-2-ylcarbamothioyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide has a molecular weight of 437.61 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-(2-methylpropyl)-1-(propan-2-ylcarbamothioyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 93150369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).