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

C30H38N6O6S — CID 69188858

About 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

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 (PubChem CID 69188858) has the molecular formula C30H38N6O6S and a molecular weight of 610.74 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 69188858
• Molecular Formula: C30H38N6O6S
• Molecular Weight: 610.74 g/mol
• Exact Mass: 610.26
• IUPAC Name: 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
• SMILES: CCC[C@H](NC(=O)C1CC(Oc2nc(-c3ccccn3)nc3sccc23)CN1C(=O)OC(C)(C)C)C(O)C(=O)NC1CC1
• InChI: InChI=1S/C30H38N6O6S/c1-5-8-20(23(37)26(39)32-17-10-11-17)33-25(38)22-15-18(16-36(22)29(40)42-30(2,3)4)41-27-19-12-14-43-28(19)35-24(34-27)21-9-6-7-13-31-21/h6-7,9,12-14,17-18,20,22-23,37H,5,8,10-11,15-16H2,1-4H3,(H,32,39)(H,33,38)/t18?,20-,22?,23?/m0/s1
• InChIKey: JTJYDDBTXFAOLT-DAJYHGBPSA-N
• XLogP: 3.43
• TPSA: 155.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.74
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCC[C@H](NC(=O)C1CC(Oc2nc(-c3ccccn3)nc3sccc23)CN1C(=O)OC(C)(C)C)C(O)C(=O)NC1CC1.

What is the InChIKey of 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?

The InChIKey is JTJYDDBTXFAOLT-DAJYHGBPSA-N. The full InChI is InChI=1S/C30H38N6O6S/c1-5-8-20(23(37)26(39)32-17-10-11-17)33-25(38)22-15-18(16-36(22)29(40)42-30(2,3)4)41-27-19-12-14-43-28(19)35-24(34-27)21-9-6-7-13-31-21/h6-7,9,12-14,17-18,20,22-23,37H,5,8,10-11,15-16H2,1-4H3,(H,32,39)(H,33,38)/t18?,20-,22?,23?/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 610.74 g/mol, XLogP of 3.43, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 69188858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).