(2S,4R)-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-[(5-fluoropyrimidin-2-yl)amino]-3,3-dimethylbutanoyl]-4-[7-methoxy-8-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxamide

C42H54FN9O7S2 — CID 45138685

About (2S,4R)-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-[(5-fluoropyrimidin-2-yl)amino]-3,3-dimethylbutanoyl]-4-[7-methoxy-8-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxamide

(2S,4R)-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-[(5-fluoropyrimidin-2-yl)amino]-3,3-dimethylbutanoyl]-4-[7-methoxy-8-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxamide (PubChem CID 45138685) has the molecular formula C42H54FN9O7S2 and a molecular weight of 880.08 g/mol. Its IUPAC name is (2S,4R)-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-[(5-fluoropyrimidin-2-yl)amino]-3,3-dimethylbutanoyl]-4-[7-methoxy-8-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-[(5-fluoropyrimidin-2-yl)amino]-3,3-dimethylbutanoyl]-4-[7-methoxy-8-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxamide
• PubChem CID: 45138685
• Molecular Formula: C42H54FN9O7S2
• Molecular Weight: 880.08 g/mol
• Exact Mass: 879.36
• IUPAC Name: (2S,4R)-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-[(5-fluoropyrimidin-2-yl)amino]-3,3-dimethylbutanoyl]-4-[7-methoxy-8-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxamide
• SMILES: CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3c(C)c(OC)ccc23)CN1C(=O)[C@@H](Nc1ncc(F)cn1)C(C)(C)C)C(=O)NS(=O)(=O)C1(C)CC1
• InChI: InChI=1S/C42H54FN9O7S2/c1-10-24-17-42(24,37(55)51-61(56,57)41(8)13-14-41)50-35(53)30-15-26(20-52(30)36(54)34(40(5,6)7)49-38-44-18-25(43)19-45-38)59-32-16-28(29-21-60-39(48-29)46-22(2)3)47-33-23(4)31(58-9)12-11-27(32)33/h11-12,16,18-19,21-22,24,26,30,34H,10,13-15,17,20H2,1-9H3,(H,46,48)(H,50,53)(H,51,55)(H,44,45,49)/t24-,26-,30+,34-,42-/m1/s1
• InChIKey: OGQKZCFQIZWIBT-XQFOPKKNSA-N
• XLogP: 5.58
• TPSA: 206.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	880.08
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-[(5-fluoropyrimidin-2-yl)amino]-3,3-dimethylbutanoyl]-4-[7-methoxy-8-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-[(5-fluoropyrimidin-2-yl)amino]-3,3-dimethylbutanoyl]-4-[7-methoxy-8-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxamide (CID 45138685) is (2S,4R)-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-[(5-fluoropyrimidin-2-yl)amino]-3,3-dimethylbutanoyl]-4-[7-methoxy-8-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-[(5-fluoropyrimidin-2-yl)amino]-3,3-dimethylbutanoyl]-4-[7-methoxy-8-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-[(5-fluoropyrimidin-2-yl)amino]-3,3-dimethylbutanoyl]-4-[7-methoxy-8-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxamide is CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)C)n3)nc3c(C)c(OC)ccc23)CN1C(=O)[C@@H](Nc1ncc(F)cn1)C(C)(C)C)C(=O)NS(=O)(=O)C1(C)CC1.

What is the InChIKey of (2S,4R)-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-[(5-fluoropyrimidin-2-yl)amino]-3,3-dimethylbutanoyl]-4-[7-methoxy-8-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxamide?

The InChIKey is OGQKZCFQIZWIBT-XQFOPKKNSA-N. The full InChI is InChI=1S/C42H54FN9O7S2/c1-10-24-17-42(24,37(55)51-61(56,57)41(8)13-14-41)50-35(53)30-15-26(20-52(30)36(54)34(40(5,6)7)49-38-44-18-25(43)19-45-38)59-32-16-28(29-21-60-39(48-29)46-22(2)3)47-33-23(4)31(58-9)12-11-27(32)33/h11-12,16,18-19,21-22,24,26,30,34H,10,13-15,17,20H2,1-9H3,(H,46,48)(H,50,53)(H,51,55)(H,44,45,49)/t24-,26-,30+,34-,42-/m1/s1.

What are the key properties of (2S,4R)-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-[(5-fluoropyrimidin-2-yl)amino]-3,3-dimethylbutanoyl]-4-[7-methoxy-8-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxamide?

(2S,4R)-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-[(5-fluoropyrimidin-2-yl)amino]-3,3-dimethylbutanoyl]-4-[7-methoxy-8-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxamide has a molecular weight of 880.08 g/mol, XLogP of 5.58, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-[(5-fluoropyrimidin-2-yl)amino]-3,3-dimethylbutanoyl]-4-[7-methoxy-8-methyl-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-2-carboxamide is sourced from PubChem (CID 45138685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).