N-[(2S,3R)-4-(2,2-difluoroethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10lambda6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide

C26H32F2N4O4S — CID 11203432

About N-[(2S,3R)-4-(2,2-difluoroethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10lambda6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide

N-[(2S,3R)-4-(2,2-difluoroethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10lambda6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide (PubChem CID 11203432) has the molecular formula C26H32F2N4O4S and a molecular weight of 534.63 g/mol. Its IUPAC name is N-[(2S,3R)-4-(2,2-difluoroethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10lambda6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-(2,2-difluoroethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10lambda6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide
• PubChem CID: 11203432
• Molecular Formula: C26H32F2N4O4S
• Molecular Weight: 534.63 g/mol
• Exact Mass: 534.21
• IUPAC Name: N-[(2S,3R)-4-(2,2-difluoroethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10lambda6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide
• SMILES: CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCC(F)F)cc13)N(C)S(=O)(=O)CC2
• InChI: InChI=1S/C26H32F2N4O4S/c1-3-18-16-32-9-10-37(35,36)31(2)22-13-19(12-20(18)25(22)32)26(34)30-21(11-17-7-5-4-6-8-17)23(33)14-29-15-24(27)28/h4-8,12-13,16,21,23-24,29,33H,3,9-11,14-15H2,1-2H3,(H,30,34)/t21-,23+/m0/s1
• InChIKey: VQGIUFBXTIRESV-JTHBVZDNSA-N
• XLogP: 2.54
• TPSA: 103.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.63
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-(2,2-difluoroethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10lambda6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide?

The IUPAC name of N-[(2S,3R)-4-(2,2-difluoroethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10lambda6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide (CID 11203432) is N-[(2S,3R)-4-(2,2-difluoroethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10lambda6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide.

What is the SMILES notation for N-[(2S,3R)-4-(2,2-difluoroethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10lambda6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide?

The canonical SMILES for N-[(2S,3R)-4-(2,2-difluoroethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10lambda6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide is CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCC(F)F)cc13)N(C)S(=O)(=O)CC2.

What is the InChIKey of N-[(2S,3R)-4-(2,2-difluoroethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10lambda6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide?

The InChIKey is VQGIUFBXTIRESV-JTHBVZDNSA-N. The full InChI is InChI=1S/C26H32F2N4O4S/c1-3-18-16-32-9-10-37(35,36)31(2)22-13-19(12-20(18)25(22)32)26(34)30-21(11-17-7-5-4-6-8-17)23(33)14-29-15-24(27)28/h4-8,12-13,16,21,23-24,29,33H,3,9-11,14-15H2,1-2H3,(H,30,34)/t21-,23+/m0/s1.

What are the key properties of N-[(2S,3R)-4-(2,2-difluoroethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10lambda6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide?

N-[(2S,3R)-4-(2,2-difluoroethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10lambda6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide has a molecular weight of 534.63 g/mol, XLogP of 2.54, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-4-(2,2-difluoroethylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-ethyl-9-methyl-10,10-dioxo-10lambda6-thia-1,9-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide is sourced from PubChem (CID 11203432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).