(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

C38H53N9O6S — CID 59755674

About (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

(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 (PubChem CID 59755674) has the molecular formula C38H53N9O6S and a molecular weight of 763.97 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 59755674
• Molecular Formula: C38H53N9O6S
• Molecular Weight: 763.97 g/mol
• Exact Mass: 763.38
• IUPAC Name: (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
• SMILES: Cc1cnn(C)c1-c1nc(O[C@@H]2C[C@@H](C(=O)N[C@@H](CC3CCC3)C(O)C(=O)NC3CC3)N(C(=O)[C@@H](NC(=O)NCC3CC3)C(C)(C)C)C2)c2sccc2n1
• InChI: InChI=1S/C38H53N9O6S/c1-20-17-40-46(5)28(20)32-42-25-13-14-54-30(25)35(45-32)53-24-16-27(33(49)43-26(15-21-7-6-8-21)29(48)34(50)41-23-11-12-23)47(19-24)36(51)31(38(2,3)4)44-37(52)39-18-22-9-10-22/h13-14,17,21-24,26-27,29,31,48H,6-12,15-16,18-19H2,1-5H3,(H,41,50)(H,43,49)(H2,39,44,52)/t24-,26+,27+,29?,31-/m1/s1
• InChIKey: ZPGBDXXGCYCBDV-DAMKQOSYSA-N
• XLogP: 3.19
• TPSA: 192.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.97
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is Cc1cnn(C)c1-c1nc(O[C@@H]2C[C@@H](C(=O)N[C@@H](CC3CCC3)C(O)C(=O)NC3CC3)N(C(=O)[C@@H](NC(=O)NCC3CC3)C(C)(C)C)C2)c2sccc2n1.

What is the InChIKey of (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?

The InChIKey is ZPGBDXXGCYCBDV-DAMKQOSYSA-N. The full InChI is InChI=1S/C38H53N9O6S/c1-20-17-40-46(5)28(20)32-42-25-13-14-54-30(25)35(45-32)53-24-16-27(33(49)43-26(15-21-7-6-8-21)29(48)34(50)41-23-11-12-23)47(19-24)36(51)31(38(2,3)4)44-37(52)39-18-22-9-10-22/h13-14,17,21-24,26-27,29,31,48H,6-12,15-16,18-19H2,1-5H3,(H,41,50)(H,43,49)(H2,39,44,52)/t24-,26+,27+,29?,31-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 763.97 g/mol, XLogP of 3.19, 14 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 59755674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).