(2S,4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-4-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)oxypyrrolidine-2-carboxamide

C36H50N8O6S — CID 143722676

IUPAC(2S,4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-4-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)oxypyrrolidine-2-carboxamide
SMILESCCC[C@H](NC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccccn3)nc3sccc23)CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)[C@H](O)C(=O)NC1CC1
InChIInChI=1S/C36H50N8O6S/c1-8-11-23(26(45)30(47)38-20-13-14-20)39-29(46)25-18-21(19-44(25)33(48)27(35(2,3)4)40-34(49)43-36(5,6)7)50-31-22-15-17-51-32(22)42-28(41-31)24-12-9-10-16-37-24/h9-10,12,15-17,20-21,23,25-27,45H,8,11,13-14,18-19H2,1-7H3,(H,38,47)(H,39,46)(H2,40,43,49)/t21-,23+,25+,26+,27-/m1/s1
InChIKeyQPDTUUGYZCIIMM-WUVPBBHESA-N
MW722.91 g/mol
LogP3.54
Rot. Bonds12

About (2S,4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-4-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)oxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-4-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)oxypyrrolidine-2-carboxamide (PubChem CID 143722676) has the molecular formula C36H50N8O6S and a molecular weight of 722.91 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-4-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)oxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-4-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)oxypyrrolidine-2-carboxamide
PubChem CID143722676
Molecular FormulaC36H50N8O6S
Molecular Weight722.91 g/mol
Exact Mass722.36
IUPAC Name(2S,4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-4-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)oxypyrrolidine-2-carboxamide
SMILESCCC[C@H](NC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccccn3)nc3sccc23)CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)[C@H](O)C(=O)NC1CC1
InChIInChI=1S/C36H50N8O6S/c1-8-11-23(26(45)30(47)38-20-13-14-20)39-29(46)25-18-21(19-44(25)33(48)27(35(2,3)4)40-34(49)43-36(5,6)7)50-31-22-15-17-51-32(22)42-28(41-31)24-12-9-10-16-37-24/h9-10,12,15-17,20-21,23,25-27,45H,8,11,13-14,18-19H2,1-7H3,(H,38,47)(H,39,46)(H2,40,43,49)/t21-,23+,25+,26+,27-/m1/s1
InChIKeyQPDTUUGYZCIIMM-WUVPBBHESA-N
XLogP3.54
TPSA187.77 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500722.91
LogP ≤ 53.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (2S,4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-4-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)oxypyrrolidine-2-carboxamide with MolForge

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Related Compounds

(4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S)-1-cyclobutyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-4-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)oxypyrrolidine-2-carboxamide
CID 143781027
tert-butyl 2-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]-4-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)oxypyrrolidine-1-carboxylate
CID 69188858
(2S,4R)-N-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-4-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)oxypyrrolidine-2-carboxamide
CID 69168098
(4R)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-4-(7-methoxy-2-methylquinolin-4-yl)oxypyrrolidine-2-carboxamide
CID 70842254
(2S,4R)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-4-(6-methoxy-3-methylisoquinolin-1-yl)oxypyrrolidine-2-carboxamide
CID 68761856
(2S,4R)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide
CID 68736981
(2S,4R)-N-[(2S)-1-cyclobutyl-4-(cyclopropylamino)-3-hydroxy-4-oxobutan-2-yl]-1-[(2S)-2-(cyclopropylmethylcarbamoylamino)-3,3-dimethylbutanoyl]-4-[2-(1,4-dimethylpyrazol-5-yl)thieno[3,2-d]pyrimidin-4-yl]oxypyrrolidine-2-carboxamide
CID 59755674
(2R,4R)-N-[1-(1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-[(5-chloro-2-pyridinyl)oxy]pyrrolidine-2-carboxamide
CID 24772245
trans-(1R,2S)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 69478874
(2S,4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-4-(7-methoxy-2-methylquinolin-4-yl)oxypyrrolidine-2-carboxamide
CID 59539050
N-[2-[[1-[4-[(5-chloro-2-pyridinyl)oxy]-2-[[1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]pyrazine-2-carboxamide
CID 67189206
(3S)-3-amino-N,4-dicyclopropyl-2-hydroxybutanamide;(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoic acid;(2S)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S)-1-cyclopropyl-4-(cyclopropylamino)-3,4-dioxobutan-2-yl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide;tert-butyl (2S)-2-[[(2S)-1-cyclopropyl-4-(cyclopropylamino)-3-hydroxy-4-oxobutan-2-yl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-1-carboxylate;(2S)-4-(6-methoxyisoquinolin-1-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 160888226

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-4-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)oxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-4-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)oxypyrrolidine-2-carboxamide (CID 143722676) is (2S,4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-4-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)oxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-4-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)oxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-4-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)oxypyrrolidine-2-carboxamide is CCC[C@H](NC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccccn3)nc3sccc23)CN1C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)[C@H](O)C(=O)NC1CC1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-4-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)oxypyrrolidine-2-carboxamide?
The InChIKey is QPDTUUGYZCIIMM-WUVPBBHESA-N. The full InChI is InChI=1S/C36H50N8O6S/c1-8-11-23(26(45)30(47)38-20-13-14-20)39-29(46)25-18-21(19-44(25)33(48)27(35(2,3)4)40-34(49)43-36(5,6)7)50-31-22-15-17-51-32(22)42-28(41-31)24-12-9-10-16-37-24/h9-10,12,15-17,20-21,23,25-27,45H,8,11,13-14,18-19H2,1-7H3,(H,38,47)(H,39,46)(H2,40,43,49)/t21-,23+,25+,26+,27-/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-4-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)oxypyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-4-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)oxypyrrolidine-2-carboxamide has a molecular weight of 722.91 g/mol, XLogP of 3.54, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(2S,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]-4-(2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)oxypyrrolidine-2-carboxamide is sourced from PubChem (CID 143722676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).