trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]butanoyl]-4-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide

C47H55N5O8S2 — CID 58359935

About trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]butanoyl]-4-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide

trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]butanoyl]-4-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide (PubChem CID 58359935) has the molecular formula C47H55N5O8S2 and a molecular weight of 882.12 g/mol. Its IUPAC name is trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]butanoyl]-4-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]butanoyl]-4-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide
• PubChem CID: 58359935
• Molecular Formula: C47H55N5O8S2
• Molecular Weight: 882.12 g/mol
• Exact Mass: 881.35
• IUPAC Name: trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]butanoyl]-4-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccc(OC(C)C)cc3)nc3c2oc2ccccc23)CN1C(=O)[C@@H](Cc1nc(C(C)C)cs1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C47H55N5O8S2/c1-9-29-22-47(29,45(55)51-62(56,57)32-18-19-32)23-37(53)36-20-31(24-52(36)44(54)34(46(6,7)8)21-39-48-35(25-61-39)26(2)3)59-43-41-40(33-12-10-11-13-38(33)60-41)49-42(50-43)28-14-16-30(17-15-28)58-27(4)5/h9-17,25-27,29,31-32,34,36H,1,18-24H2,2-8H3,(H,51,55)/t29-,31-,34-,36+,47-/m1/s1
• InChIKey: FXIUPVYHIJYMTI-IMTCWUBDSA-N
• XLogP: 8.42
• TPSA: 170.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	882.12
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]butanoyl]-4-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]butanoyl]-4-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide (CID 58359935) is trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]butanoyl]-4-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]butanoyl]-4-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide?

The canonical SMILES for trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]butanoyl]-4-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide is C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccc(OC(C)C)cc3)nc3c2oc2ccccc23)CN1C(=O)[C@@H](Cc1nc(C(C)C)cs1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]butanoyl]-4-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide?

The InChIKey is FXIUPVYHIJYMTI-IMTCWUBDSA-N. The full InChI is InChI=1S/C47H55N5O8S2/c1-9-29-22-47(29,45(55)51-62(56,57)32-18-19-32)23-37(53)36-20-31(24-52(36)44(54)34(46(6,7)8)21-39-48-35(25-61-39)26(2)3)59-43-41-40(33-12-10-11-13-38(33)60-41)49-42(50-43)28-14-16-30(17-15-28)58-27(4)5/h9-17,25-27,29,31-32,34,36H,1,18-24H2,2-8H3,(H,51,55)/t29-,31-,34-,36+,47-/m1/s1.

What are the key properties of trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]butanoyl]-4-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide?

trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]butanoyl]-4-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide has a molecular weight of 882.12 g/mol, XLogP of 8.42, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2S)-N-cyclopropylsulfonyl-1-[2-[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]butanoyl]-4-[[2-(4-propan-2-yloxyphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]pyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropane-1-carboxamide is sourced from PubChem (CID 58359935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).