(3S)-N-[2-[3-fluoro-4-(pentamethyl-λ6-sulfanyl)anilino]-1-(4-methoxyphenyl)-2-oxoethyl]-3-hydroxypyrrolidine-1-carboxamide

C₂₅H₃₆FN₃O₄S — CID 121321363

About (3S)-N-[2-[3-fluoro-4-(pentamethyl-λ6-sulfanyl)anilino]-1-(4-methoxyphenyl)-2-oxoethyl]-3-hydroxypyrrolidine-1-carboxamide

(3S)-N-[2-[3-fluoro-4-(pentamethyl-λ6-sulfanyl)anilino]-1-(4-methoxyphenyl)-2-oxoethyl]-3-hydroxypyrrolidine-1-carboxamide (PubChem CID 121321363) has the molecular formula C₂₅H₃₆FN₃O₄S and a molecular weight of 493.65 g/mol. Its IUPAC name is (3S)-N-[2-[3-fluoro-4-(pentamethyl-λ6-sulfanyl)anilino]-1-(4-methoxyphenyl)-2-oxoethyl]-3-hydroxypyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[2-[3-fluoro-4-(pentamethyl-λ6-sulfanyl)anilino]-1-(4-methoxyphenyl)-2-oxoethyl]-3-hydroxypyrrolidine-1-carboxamide
• PubChem CID: 121321363
• Molecular Formula: C₂₅H₃₆FN₃O₄S
• Molecular Weight: 493.65 g/mol
• Exact Mass: 493.24
• IUPAC Name: (3S)-N-[2-[3-fluoro-4-(pentamethyl-λ6-sulfanyl)anilino]-1-(4-methoxyphenyl)-2-oxoethyl]-3-hydroxypyrrolidine-1-carboxamide
• SMILES: COc1ccc(C(NC(=O)N2CC[C@H](O)C2)C(=O)Nc2ccc(S(C)(C)(C)(C)C)c(F)c2)cc1
• InChI: InChI=1S/C25H36FN3O4S/c1-33-20-10-7-17(8-11-20)23(28-25(32)29-14-13-19(30)16-29)24(31)27-18-9-12-22(21(26)15-18)34(2,3,4,5)6/h7-12,15,19,23,30H,13-14,16H2,1-6H3,(H,27,31)(H,28,32)/t19-,23?/m0/s1
• InChIKey: MTVRTLACMSBZES-HSTJUUNISA-N
• XLogP: 3.67
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.65
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-[3-fluoro-4-(pentamethyl-λ6-sulfanyl)anilino]-1-(4-methoxyphenyl)-2-oxoethyl]-3-hydroxypyrrolidine-1-carboxamide?

The IUPAC name of (3S)-N-[2-[3-fluoro-4-(pentamethyl-λ6-sulfanyl)anilino]-1-(4-methoxyphenyl)-2-oxoethyl]-3-hydroxypyrrolidine-1-carboxamide (CID 121321363) is (3S)-N-[2-[3-fluoro-4-(pentamethyl-λ6-sulfanyl)anilino]-1-(4-methoxyphenyl)-2-oxoethyl]-3-hydroxypyrrolidine-1-carboxamide.

What is the SMILES notation for (3S)-N-[2-[3-fluoro-4-(pentamethyl-λ6-sulfanyl)anilino]-1-(4-methoxyphenyl)-2-oxoethyl]-3-hydroxypyrrolidine-1-carboxamide?

The canonical SMILES for (3S)-N-[2-[3-fluoro-4-(pentamethyl-λ6-sulfanyl)anilino]-1-(4-methoxyphenyl)-2-oxoethyl]-3-hydroxypyrrolidine-1-carboxamide is COc1ccc(C(NC(=O)N2CC[C@H](O)C2)C(=O)Nc2ccc(S(C)(C)(C)(C)C)c(F)c2)cc1.

What is the InChIKey of (3S)-N-[2-[3-fluoro-4-(pentamethyl-λ6-sulfanyl)anilino]-1-(4-methoxyphenyl)-2-oxoethyl]-3-hydroxypyrrolidine-1-carboxamide?

The InChIKey is MTVRTLACMSBZES-HSTJUUNISA-N. The full InChI is InChI=1S/C25H36FN3O4S/c1-33-20-10-7-17(8-11-20)23(28-25(32)29-14-13-19(30)16-29)24(31)27-18-9-12-22(21(26)15-18)34(2,3,4,5)6/h7-12,15,19,23,30H,13-14,16H2,1-6H3,(H,27,31)(H,28,32)/t19-,23?/m0/s1.

What are the key properties of (3S)-N-[2-[3-fluoro-4-(pentamethyl-λ6-sulfanyl)anilino]-1-(4-methoxyphenyl)-2-oxoethyl]-3-hydroxypyrrolidine-1-carboxamide?

(3S)-N-[2-[3-fluoro-4-(pentamethyl-λ6-sulfanyl)anilino]-1-(4-methoxyphenyl)-2-oxoethyl]-3-hydroxypyrrolidine-1-carboxamide has a molecular weight of 493.65 g/mol, XLogP of 3.67, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[2-[3-fluoro-4-(pentamethyl-λ6-sulfanyl)anilino]-1-(4-methoxyphenyl)-2-oxoethyl]-3-hydroxypyrrolidine-1-carboxamide is sourced from PubChem (CID 121321363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 121321363 — identifiers, structure, computed properties (public domain)

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