(2S,4R)-2-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]-1-N-hexyl-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-N-[(4-methoxyphenyl)methyl]pyrrolidine-1,2-dicarboxamide

C45H58N6O8S2 — CID 129035294

About (2S,4R)-2-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]-1-N-hexyl-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-N-[(4-methoxyphenyl)methyl]pyrrolidine-1,2-dicarboxamide

(2S,4R)-2-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]-1-N-hexyl-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-N-[(4-methoxyphenyl)methyl]pyrrolidine-1,2-dicarboxamide (PubChem CID 129035294) has the molecular formula C45H58N6O8S2 and a molecular weight of 875.13 g/mol. Its IUPAC name is (2S,4R)-2-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]-1-N-hexyl-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-N-[(4-methoxyphenyl)methyl]pyrrolidine-1,2-dicarboxamide.

Molecular Properties

• Compound Name: (2S,4R)-2-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]-1-N-hexyl-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-N-[(4-methoxyphenyl)methyl]pyrrolidine-1,2-dicarboxamide
• PubChem CID: 129035294
• Molecular Formula: C45H58N6O8S2
• Molecular Weight: 875.13 g/mol
• Exact Mass: 874.38
• IUPAC Name: (2S,4R)-2-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]-1-N-hexyl-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-N-[(4-methoxyphenyl)methyl]pyrrolidine-1,2-dicarboxamide
• SMILES: CCCCCCN(Cc1ccc(OC)cc1)C(=O)N1C[C@H](Oc2cc(-c3nc(C(C)C)cs3)nc3c(C)c(OC)ccc23)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C
• InChI: InChI=1S/C45H58N6O8S2/c1-8-9-10-11-20-50(24-30-12-14-31(57-6)15-13-30)44(54)51-25-32(21-37(51)41(52)48-45(23-28(45)4)43(53)49-61(55,56)33-16-17-33)59-39-22-35(42-47-36(26-60-42)27(2)3)46-40-29(5)38(58-7)19-18-34(39)40/h12-15,18-19,22,26-28,32-33,37H,8-11,16-17,20-21,23-25H2,1-7H3,(H,48,52)(H,49,53)/t28-,32-,37+,45-/m1/s1
• InChIKey: TUXHSJVVWSXTRX-QXZAPZMZSA-N
• XLogP: 7.33
• TPSA: 169.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	875.13
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]-1-N-hexyl-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-N-[(4-methoxyphenyl)methyl]pyrrolidine-1,2-dicarboxamide?

The IUPAC name of (2S,4R)-2-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]-1-N-hexyl-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-N-[(4-methoxyphenyl)methyl]pyrrolidine-1,2-dicarboxamide (CID 129035294) is (2S,4R)-2-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]-1-N-hexyl-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-N-[(4-methoxyphenyl)methyl]pyrrolidine-1,2-dicarboxamide.

What is the SMILES notation for (2S,4R)-2-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]-1-N-hexyl-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-N-[(4-methoxyphenyl)methyl]pyrrolidine-1,2-dicarboxamide?

The canonical SMILES for (2S,4R)-2-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]-1-N-hexyl-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-N-[(4-methoxyphenyl)methyl]pyrrolidine-1,2-dicarboxamide is CCCCCCN(Cc1ccc(OC)cc1)C(=O)N1C[C@H](Oc2cc(-c3nc(C(C)C)cs3)nc3c(C)c(OC)ccc23)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C.

What is the InChIKey of (2S,4R)-2-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]-1-N-hexyl-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-N-[(4-methoxyphenyl)methyl]pyrrolidine-1,2-dicarboxamide?

The InChIKey is TUXHSJVVWSXTRX-QXZAPZMZSA-N. The full InChI is InChI=1S/C45H58N6O8S2/c1-8-9-10-11-20-50(24-30-12-14-31(57-6)15-13-30)44(54)51-25-32(21-37(51)41(52)48-45(23-28(45)4)43(53)49-61(55,56)33-16-17-33)59-39-22-35(42-47-36(26-60-42)27(2)3)46-40-29(5)38(58-7)19-18-34(39)40/h12-15,18-19,22,26-28,32-33,37H,8-11,16-17,20-21,23-25H2,1-7H3,(H,48,52)(H,49,53)/t28-,32-,37+,45-/m1/s1.

What are the key properties of (2S,4R)-2-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]-1-N-hexyl-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-N-[(4-methoxyphenyl)methyl]pyrrolidine-1,2-dicarboxamide?

(2S,4R)-2-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]-1-N-hexyl-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-N-[(4-methoxyphenyl)methyl]pyrrolidine-1,2-dicarboxamide has a molecular weight of 875.13 g/mol, XLogP of 7.33, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-2-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-methylcyclopropyl]-1-N-hexyl-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxy-1-N-[(4-methoxyphenyl)methyl]pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 129035294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).