[(1R,2S)-1-[2-[(2S,4R)-1-[2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropyl]-[(4-methyl-1,3-thiazol-2-yl)methyl]phosphinic acid

C45H58N5O8PS2 — CID 58214975

About [(1R,2S)-1-[2-[(2S,4R)-1-[2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropyl]-[(4-methyl-1,3-thiazol-2-yl)methyl]phosphinic acid

[(1R,2S)-1-[2-[(2S,4R)-1-[2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropyl]-[(4-methyl-1,3-thiazol-2-yl)methyl]phosphinic acid (PubChem CID 58214975) has the molecular formula C45H58N5O8PS2 and a molecular weight of 892.09 g/mol. Its IUPAC name is [(1R,2S)-1-[2-[(2S,4R)-1-[2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropyl]-[(4-methyl-1,3-thiazol-2-yl)methyl]phosphinic acid.

Molecular Properties

• Compound Name: [(1R,2S)-1-[2-[(2S,4R)-1-[2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropyl]-[(4-methyl-1,3-thiazol-2-yl)methyl]phosphinic acid
• PubChem CID: 58214975
• Molecular Formula: C45H58N5O8PS2
• Molecular Weight: 892.09 g/mol
• Exact Mass: 891.35
• IUPAC Name: [(1R,2S)-1-[2-[(2S,4R)-1-[2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropyl]-[(4-methyl-1,3-thiazol-2-yl)methyl]phosphinic acid
• SMILES: C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)C(CC(=O)OC1CCCC1)C(C)(C)C)P(=O)(O)Cc1nc(C)cs1
• InChI: InChI=1S/C45H58N5O8PS2/c1-9-28-20-45(28,59(54,55)23-40-47-27(4)24-60-40)21-38(51)37-17-31(22-50(37)42(53)33(44(5,6)7)18-41(52)58-29-12-10-11-13-29)57-39-19-35(36-25-61-43(49-36)46-26(2)3)48-34-16-30(56-8)14-15-32(34)39/h9,14-16,19,24-26,28-29,31,33,37H,1,10-13,17-18,20-23H2,2-8H3,(H,46,49)(H,54,55)/t28-,31-,33?,37+,45-/m1/s1
• InChIKey: NCOQCNOHUMYHJR-YQWQRIPMSA-N
• XLogP: 9.21
• TPSA: 170.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	892.09
LogP ≤ 5	9.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-[2-[(2S,4R)-1-[2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropyl]-[(4-methyl-1,3-thiazol-2-yl)methyl]phosphinic acid?

The IUPAC name of [(1R,2S)-1-[2-[(2S,4R)-1-[2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropyl]-[(4-methyl-1,3-thiazol-2-yl)methyl]phosphinic acid (CID 58214975) is [(1R,2S)-1-[2-[(2S,4R)-1-[2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropyl]-[(4-methyl-1,3-thiazol-2-yl)methyl]phosphinic acid.

What is the SMILES notation for [(1R,2S)-1-[2-[(2S,4R)-1-[2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropyl]-[(4-methyl-1,3-thiazol-2-yl)methyl]phosphinic acid?

The canonical SMILES for [(1R,2S)-1-[2-[(2S,4R)-1-[2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropyl]-[(4-methyl-1,3-thiazol-2-yl)methyl]phosphinic acid is C=C[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3cc(OC)ccc23)CN1C(=O)C(CC(=O)OC1CCCC1)C(C)(C)C)P(=O)(O)Cc1nc(C)cs1.

What is the InChIKey of [(1R,2S)-1-[2-[(2S,4R)-1-[2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropyl]-[(4-methyl-1,3-thiazol-2-yl)methyl]phosphinic acid?

The InChIKey is NCOQCNOHUMYHJR-YQWQRIPMSA-N. The full InChI is InChI=1S/C45H58N5O8PS2/c1-9-28-20-45(28,59(54,55)23-40-47-27(4)24-60-40)21-38(51)37-17-31(22-50(37)42(53)33(44(5,6)7)18-41(52)58-29-12-10-11-13-29)57-39-19-35(36-25-61-43(49-36)46-26(2)3)48-34-16-30(56-8)14-15-32(34)39/h9,14-16,19,24-26,28-29,31,33,37H,1,10-13,17-18,20-23H2,2-8H3,(H,46,49)(H,54,55)/t28-,31-,33?,37+,45-/m1/s1.

What are the key properties of [(1R,2S)-1-[2-[(2S,4R)-1-[2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropyl]-[(4-methyl-1,3-thiazol-2-yl)methyl]phosphinic acid?

[(1R,2S)-1-[2-[(2S,4R)-1-[2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropyl]-[(4-methyl-1,3-thiazol-2-yl)methyl]phosphinic acid has a molecular weight of 892.09 g/mol, XLogP of 9.21, 17 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S)-1-[2-[(2S,4R)-1-[2-(2-cyclopentyloxy-2-oxoethyl)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethenylcyclopropyl]-[(4-methyl-1,3-thiazol-2-yl)methyl]phosphinic acid is sourced from PubChem (CID 58214975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).