tert-butyl (3aR,6aS)-2-benzyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,2]oxazole-5-carboxylate;N-[(2S)-1-[[(3S,4S)-1-(2-chloro-4-fluorophenyl)sulfonyl-4-hydroxypyrrolidin-3-yl]methylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide

C43H53ClFN5O8S2 — CID 160930799

About tert-butyl (3aR,6aS)-2-benzyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,2]oxazole-5-carboxylate;N-[(2S)-1-[[(3S,4S)-1-(2-chloro-4-fluorophenyl)sulfonyl-4-hydroxypyrrolidin-3-yl]methylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide

tert-butyl (3aR,6aS)-2-benzyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,2]oxazole-5-carboxylate;N-[(2S)-1-[[(3S,4S)-1-(2-chloro-4-fluorophenyl)sulfonyl-4-hydroxypyrrolidin-3-yl]methylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 160930799) has the molecular formula C43H53ClFN5O8S2 and a molecular weight of 886.51 g/mol. Its IUPAC name is tert-butyl (3aR,6aS)-2-benzyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,2]oxazole-5-carboxylate;N-[(2S)-1-[[(3S,4S)-1-(2-chloro-4-fluorophenyl)sulfonyl-4-hydroxypyrrolidin-3-yl]methylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: tert-butyl (3aR,6aS)-2-benzyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,2]oxazole-5-carboxylate;N-[(2S)-1-[[(3S,4S)-1-(2-chloro-4-fluorophenyl)sulfonyl-4-hydroxypyrrolidin-3-yl]methylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
• PubChem CID: 160930799
• Molecular Formula: C43H53ClFN5O8S2
• Molecular Weight: 886.51 g/mol
• Exact Mass: 885.30
• IUPAC Name: tert-butyl (3aR,6aS)-2-benzyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,2]oxazole-5-carboxylate;N-[(2S)-1-[[(3S,4S)-1-(2-chloro-4-fluorophenyl)sulfonyl-4-hydroxypyrrolidin-3-yl]methylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide
• SMILES: CC(C)(C)OC(=O)N1C[C@@H]2CN(Cc3ccccc3)O[C@@H]2C1.CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)NC[C@H]1CN(S(=O)(=O)c2ccc(F)cc2Cl)C[C@H]1O
• InChI: InChI=1S/C26H29ClFN3O5S2.C17H24N2O3/c1-15(2)9-20(30-26(34)23-10-16-5-3-4-6-22(16)37-23)25(33)29-12-17-13-31(14-21(17)32)38(35,36)24-8-7-18(28)11-19(24)27;1-17(2,3)21-16(20)18-10-14-11-19(22-15(14)12-18)9-13-7-5-4-6-8-13/h3-8,10-11,15,17,20-21,32H,9,12-14H2,1-2H3,(H,29,33)(H,30,34);4-8,14-15H,9-12H2,1-3H3/t17-,20-,21+;14-,15-/m01/s1
• InChIKey: STFWKTSRXBSTCP-FCHBBBGZSA-N
• XLogP: 6.31
• TPSA: 157.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	886.51
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,6aS)-2-benzyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,2]oxazole-5-carboxylate;N-[(2S)-1-[[(3S,4S)-1-(2-chloro-4-fluorophenyl)sulfonyl-4-hydroxypyrrolidin-3-yl]methylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?

The IUPAC name of tert-butyl (3aR,6aS)-2-benzyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,2]oxazole-5-carboxylate;N-[(2S)-1-[[(3S,4S)-1-(2-chloro-4-fluorophenyl)sulfonyl-4-hydroxypyrrolidin-3-yl]methylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide (CID 160930799) is tert-butyl (3aR,6aS)-2-benzyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,2]oxazole-5-carboxylate;N-[(2S)-1-[[(3S,4S)-1-(2-chloro-4-fluorophenyl)sulfonyl-4-hydroxypyrrolidin-3-yl]methylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for tert-butyl (3aR,6aS)-2-benzyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,2]oxazole-5-carboxylate;N-[(2S)-1-[[(3S,4S)-1-(2-chloro-4-fluorophenyl)sulfonyl-4-hydroxypyrrolidin-3-yl]methylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for tert-butyl (3aR,6aS)-2-benzyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,2]oxazole-5-carboxylate;N-[(2S)-1-[[(3S,4S)-1-(2-chloro-4-fluorophenyl)sulfonyl-4-hydroxypyrrolidin-3-yl]methylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide is CC(C)(C)OC(=O)N1C[C@@H]2CN(Cc3ccccc3)O[C@@H]2C1.CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)NC[C@H]1CN(S(=O)(=O)c2ccc(F)cc2Cl)C[C@H]1O.

What is the InChIKey of tert-butyl (3aR,6aS)-2-benzyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,2]oxazole-5-carboxylate;N-[(2S)-1-[[(3S,4S)-1-(2-chloro-4-fluorophenyl)sulfonyl-4-hydroxypyrrolidin-3-yl]methylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?

The InChIKey is STFWKTSRXBSTCP-FCHBBBGZSA-N. The full InChI is InChI=1S/C26H29ClFN3O5S2.C17H24N2O3/c1-15(2)9-20(30-26(34)23-10-16-5-3-4-6-22(16)37-23)25(33)29-12-17-13-31(14-21(17)32)38(35,36)24-8-7-18(28)11-19(24)27;1-17(2,3)21-16(20)18-10-14-11-19(22-15(14)12-18)9-13-7-5-4-6-8-13/h3-8,10-11,15,17,20-21,32H,9,12-14H2,1-2H3,(H,29,33)(H,30,34);4-8,14-15H,9-12H2,1-3H3/t17-,20-,21+;14-,15-/m01/s1.

What are the key properties of tert-butyl (3aR,6aS)-2-benzyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,2]oxazole-5-carboxylate;N-[(2S)-1-[[(3S,4S)-1-(2-chloro-4-fluorophenyl)sulfonyl-4-hydroxypyrrolidin-3-yl]methylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide?

tert-butyl (3aR,6aS)-2-benzyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,2]oxazole-5-carboxylate;N-[(2S)-1-[[(3S,4S)-1-(2-chloro-4-fluorophenyl)sulfonyl-4-hydroxypyrrolidin-3-yl]methylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 886.51 g/mol, XLogP of 6.31, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3aR,6aS)-2-benzyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,2]oxazole-5-carboxylate;N-[(2S)-1-[[(3S,4S)-1-(2-chloro-4-fluorophenyl)sulfonyl-4-hydroxypyrrolidin-3-yl]methylamino]-4-methyl-1-oxopentan-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 160930799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).