(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

C36H50N8O6S — CID 69168098

IUPAC(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
SMILESCCC[C@@H](C(O)C(=O)NC1CC1)N(C(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccccn3)nc3sccc23)CN1)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C
InChIInChI=1S/C36H50N8O6S/c1-8-11-25(26(45)29(46)39-20-13-14-20)44(33(48)27(35(2,3)4)40-34(49)43-36(5,6)7)32(47)24-18-21(19-38-24)50-30-22-15-17-51-31(22)42-28(41-30)23-12-9-10-16-37-23/h9-10,12,15-17,20-21,24-27,38,45H,8,11,13-14,18-19H2,1-7H3,(H,39,46)(H2,40,43,49)/t21-,24+,25+,26?,27-/m1/s1
InChIKeyCWMMQUSBIMXREA-XHFAZOHBSA-N
MW722.91 g/mol
LogP3.54
Rot. Bonds12

About (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

(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 (PubChem CID 69168098) has the molecular formula C36H50N8O6S and a molecular weight of 722.91 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID69168098
Molecular FormulaC36H50N8O6S
Molecular Weight722.91 g/mol
Exact Mass722.36
IUPAC Name(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
SMILESCCC[C@@H](C(O)C(=O)NC1CC1)N(C(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccccn3)nc3sccc23)CN1)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C
InChIInChI=1S/C36H50N8O6S/c1-8-11-25(26(45)29(46)39-20-13-14-20)44(33(48)27(35(2,3)4)40-34(49)43-36(5,6)7)32(47)24-18-21(19-38-24)50-30-22-15-17-51-31(22)42-28(41-30)23-12-9-10-16-37-23/h9-10,12,15-17,20-21,24-27,38,45H,8,11,13-14,18-19H2,1-7H3,(H,39,46)(H2,40,43,49)/t21-,24+,25+,26?,27-/m1/s1
InChIKeyCWMMQUSBIMXREA-XHFAZOHBSA-N
XLogP3.54
TPSA187.77 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.91
LogP ≤ 53.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC[C@@H](C(O)C(=O)NC1CC1)N(C(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccccn3)nc3sccc23)CN1)C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C.
What is the InChIKey of (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?
The InChIKey is CWMMQUSBIMXREA-XHFAZOHBSA-N. The full InChI is InChI=1S/C36H50N8O6S/c1-8-11-25(26(45)29(46)39-20-13-14-20)44(33(48)27(35(2,3)4)40-34(49)43-36(5,6)7)32(47)24-18-21(19-38-24)50-30-22-15-17-51-31(22)42-28(41-30)23-12-9-10-16-37-23/h9-10,12,15-17,20-21,24-27,38,45H,8,11,13-14,18-19H2,1-7H3,(H,39,46)(H2,40,43,49)/t21-,24+,25+,26?,27-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 722.91 g/mol, XLogP of 3.54, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 69168098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).