(3S)-1-benzyl-3-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-4-(3-ethyl-9-methyl-10,10-dioxospiro[10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-11,1'-cyclopropane]-6-yl)-1-hydroxy-4-oxobutyl]piperidin-2-one

C38H41F2N3O5S — CID 158852763

About (3S)-1-benzyl-3-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-4-(3-ethyl-9-methyl-10,10-dioxospiro[10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-11,1'-cyclopropane]-6-yl)-1-hydroxy-4-oxobutyl]piperidin-2-one

(3S)-1-benzyl-3-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-4-(3-ethyl-9-methyl-10,10-dioxospiro[10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-11,1'-cyclopropane]-6-yl)-1-hydroxy-4-oxobutyl]piperidin-2-one (PubChem CID 158852763) has the molecular formula C38H41F2N3O5S and a molecular weight of 689.83 g/mol. Its IUPAC name is (3S)-1-benzyl-3-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-4-(3-ethyl-9-methyl-10,10-dioxospiro[10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-11,1'-cyclopropane]-6-yl)-1-hydroxy-4-oxobutyl]piperidin-2-one.

Molecular Properties

• Compound Name: (3S)-1-benzyl-3-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-4-(3-ethyl-9-methyl-10,10-dioxospiro[10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-11,1'-cyclopropane]-6-yl)-1-hydroxy-4-oxobutyl]piperidin-2-one
• PubChem CID: 158852763
• Molecular Formula: C38H41F2N3O5S
• Molecular Weight: 689.83 g/mol
• Exact Mass: 689.27
• IUPAC Name: (3S)-1-benzyl-3-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-4-(3-ethyl-9-methyl-10,10-dioxospiro[10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-11,1'-cyclopropane]-6-yl)-1-hydroxy-4-oxobutyl]piperidin-2-one
• SMILES: CCc1cn2c3c(cc(C(=O)C[C@@H](Cc4cc(F)cc(F)c4)[C@H](O)[C@@H]4CCCN(Cc5ccccc5)C4=O)cc13)N(C)S(=O)(=O)C1(CC1)C2
• InChI: InChI=1S/C38H41F2N3O5S/c1-3-26-22-43-23-38(11-12-38)49(47,48)41(2)33-18-27(17-32(26)35(33)43)34(44)19-28(14-25-15-29(39)20-30(40)16-25)36(45)31-10-7-13-42(37(31)46)21-24-8-5-4-6-9-24/h4-6,8-9,15-18,20,22,28,31,36,45H,3,7,10-14,19,21,23H2,1-2H3/t28-,31+,36+/m1/s1
• InChIKey: IZRATJMAXHJPPI-QIWFYWCESA-N
• XLogP: 6.03
• TPSA: 99.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.83
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-3-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-4-(3-ethyl-9-methyl-10,10-dioxospiro[10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-11,1'-cyclopropane]-6-yl)-1-hydroxy-4-oxobutyl]piperidin-2-one?

The IUPAC name of (3S)-1-benzyl-3-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-4-(3-ethyl-9-methyl-10,10-dioxospiro[10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-11,1'-cyclopropane]-6-yl)-1-hydroxy-4-oxobutyl]piperidin-2-one (CID 158852763) is (3S)-1-benzyl-3-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-4-(3-ethyl-9-methyl-10,10-dioxospiro[10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-11,1'-cyclopropane]-6-yl)-1-hydroxy-4-oxobutyl]piperidin-2-one.

What is the SMILES notation for (3S)-1-benzyl-3-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-4-(3-ethyl-9-methyl-10,10-dioxospiro[10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-11,1'-cyclopropane]-6-yl)-1-hydroxy-4-oxobutyl]piperidin-2-one?

The canonical SMILES for (3S)-1-benzyl-3-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-4-(3-ethyl-9-methyl-10,10-dioxospiro[10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-11,1'-cyclopropane]-6-yl)-1-hydroxy-4-oxobutyl]piperidin-2-one is CCc1cn2c3c(cc(C(=O)C[C@@H](Cc4cc(F)cc(F)c4)[C@H](O)[C@@H]4CCCN(Cc5ccccc5)C4=O)cc13)N(C)S(=O)(=O)C1(CC1)C2.

What is the InChIKey of (3S)-1-benzyl-3-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-4-(3-ethyl-9-methyl-10,10-dioxospiro[10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-11,1'-cyclopropane]-6-yl)-1-hydroxy-4-oxobutyl]piperidin-2-one?

The InChIKey is IZRATJMAXHJPPI-QIWFYWCESA-N. The full InChI is InChI=1S/C38H41F2N3O5S/c1-3-26-22-43-23-38(11-12-38)49(47,48)41(2)33-18-27(17-32(26)35(33)43)34(44)19-28(14-25-15-29(39)20-30(40)16-25)36(45)31-10-7-13-42(37(31)46)21-24-8-5-4-6-9-24/h4-6,8-9,15-18,20,22,28,31,36,45H,3,7,10-14,19,21,23H2,1-2H3/t28-,31+,36+/m1/s1.

What are the key properties of (3S)-1-benzyl-3-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-4-(3-ethyl-9-methyl-10,10-dioxospiro[10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-11,1'-cyclopropane]-6-yl)-1-hydroxy-4-oxobutyl]piperidin-2-one?

(3S)-1-benzyl-3-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-4-(3-ethyl-9-methyl-10,10-dioxospiro[10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-11,1'-cyclopropane]-6-yl)-1-hydroxy-4-oxobutyl]piperidin-2-one has a molecular weight of 689.83 g/mol, XLogP of 6.03, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-benzyl-3-[(1S,2R)-2-[(3,5-difluorophenyl)methyl]-4-(3-ethyl-9-methyl-10,10-dioxospiro[10λ6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-11,1'-cyclopropane]-6-yl)-1-hydroxy-4-oxobutyl]piperidin-2-one is sourced from PubChem (CID 158852763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).