N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(4-fluorophenyl)methyl]butanamide

C28H32FN3O4S — CID 100572323

About N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(4-fluorophenyl)methyl]butanamide

N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(4-fluorophenyl)methyl]butanamide (PubChem CID 100572323) has the molecular formula C28H32FN3O4S and a molecular weight of 525.65 g/mol. Its IUPAC name is N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(4-fluorophenyl)methyl]butanamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(4-fluorophenyl)methyl]butanamide
• PubChem CID: 100572323
• Molecular Formula: C28H32FN3O4S
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.21
• IUPAC Name: N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(4-fluorophenyl)methyl]butanamide
• SMILES: CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O
• InChI: InChI=1S/C28H32FN3O4S/c1-4-19(2)30-28(34)20(3)31(18-21-13-15-23(29)16-14-21)26(33)12-7-17-32-24-10-5-8-22-9-6-11-25(27(22)24)37(32,35)36/h5-6,8-11,13-16,19-20H,4,7,12,17-18H2,1-3H3,(H,30,34)/t19-,20-/m1/s1
• InChIKey: VKSWOXYSHFPKHU-WOJBJXKFSA-N
• XLogP: 4.60
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(4-fluorophenyl)methyl]butanamide?

The IUPAC name of N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(4-fluorophenyl)methyl]butanamide (CID 100572323) is N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(4-fluorophenyl)methyl]butanamide.

What is the SMILES notation for N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(4-fluorophenyl)methyl]butanamide?

The canonical SMILES for N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(4-fluorophenyl)methyl]butanamide is CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)CCCN1c2cccc3cccc(c23)S1(=O)=O.

What is the InChIKey of N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(4-fluorophenyl)methyl]butanamide?

The InChIKey is VKSWOXYSHFPKHU-WOJBJXKFSA-N. The full InChI is InChI=1S/C28H32FN3O4S/c1-4-19(2)30-28(34)20(3)31(18-21-13-15-23(29)16-14-21)26(33)12-7-17-32-24-10-5-8-22-9-6-11-25(27(22)24)37(32,35)36/h5-6,8-11,13-16,19-20H,4,7,12,17-18H2,1-3H3,(H,30,34)/t19-,20-/m1/s1.

What are the key properties of N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(4-fluorophenyl)methyl]butanamide?

N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(4-fluorophenyl)methyl]butanamide has a molecular weight of 525.65 g/mol, XLogP of 4.60, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(4-fluorophenyl)methyl]butanamide is sourced from PubChem (CID 100572323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).