3-[[6-[[[(2S)-2-aminopropanoyl]amino]methyl]-6-hydroxy-3-bicyclo[3.1.1]heptanyl]sulfonyl]-4-chloro-N-(3,4,5-trifluorophenyl)benzamide

C24H25ClF3N3O5S — CID 130425355

About 3-[[6-[[[(2S)-2-aminopropanoyl]amino]methyl]-6-hydroxy-3-bicyclo[3.1.1]heptanyl]sulfonyl]-4-chloro-N-(3,4,5-trifluorophenyl)benzamide

3-[[6-[[[(2S)-2-aminopropanoyl]amino]methyl]-6-hydroxy-3-bicyclo[3.1.1]heptanyl]sulfonyl]-4-chloro-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 130425355) has the molecular formula C24H25ClF3N3O5S and a molecular weight of 559.99 g/mol. Its IUPAC name is 3-[[6-[[[(2S)-2-aminopropanoyl]amino]methyl]-6-hydroxy-3-bicyclo[3.1.1]heptanyl]sulfonyl]-4-chloro-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

• Compound Name: 3-[[6-[[[(2S)-2-aminopropanoyl]amino]methyl]-6-hydroxy-3-bicyclo[3.1.1]heptanyl]sulfonyl]-4-chloro-N-(3,4,5-trifluorophenyl)benzamide
• PubChem CID: 130425355
• Molecular Formula: C24H25ClF3N3O5S
• Molecular Weight: 559.99 g/mol
• Exact Mass: 559.12
• IUPAC Name: 3-[[6-[[[(2S)-2-aminopropanoyl]amino]methyl]-6-hydroxy-3-bicyclo[3.1.1]heptanyl]sulfonyl]-4-chloro-N-(3,4,5-trifluorophenyl)benzamide
• SMILES: C[C@H](N)C(=O)NCC1(O)C2CC1CC(S(=O)(=O)c1cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc1Cl)C2
• InChI: InChI=1S/C24H25ClF3N3O5S/c1-11(29)22(32)30-10-24(34)13-5-14(24)7-16(6-13)37(35,36)20-4-12(2-3-17(20)25)23(33)31-15-8-18(26)21(28)19(27)9-15/h2-4,8-9,11,13-14,16,34H,5-7,10,29H2,1H3,(H,30,32)(H,31,33)/t11-,13?,14?,16?,24?/m0/s1
• InChIKey: RYERIJUYAKLXQD-CDBJNPKMSA-N
• XLogP: 2.78
• TPSA: 138.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.99
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[[[(2S)-2-aminopropanoyl]amino]methyl]-6-hydroxy-3-bicyclo[3.1.1]heptanyl]sulfonyl]-4-chloro-N-(3,4,5-trifluorophenyl)benzamide?

The IUPAC name of 3-[[6-[[[(2S)-2-aminopropanoyl]amino]methyl]-6-hydroxy-3-bicyclo[3.1.1]heptanyl]sulfonyl]-4-chloro-N-(3,4,5-trifluorophenyl)benzamide (CID 130425355) is 3-[[6-[[[(2S)-2-aminopropanoyl]amino]methyl]-6-hydroxy-3-bicyclo[3.1.1]heptanyl]sulfonyl]-4-chloro-N-(3,4,5-trifluorophenyl)benzamide.

What is the SMILES notation for 3-[[6-[[[(2S)-2-aminopropanoyl]amino]methyl]-6-hydroxy-3-bicyclo[3.1.1]heptanyl]sulfonyl]-4-chloro-N-(3,4,5-trifluorophenyl)benzamide?

The canonical SMILES for 3-[[6-[[[(2S)-2-aminopropanoyl]amino]methyl]-6-hydroxy-3-bicyclo[3.1.1]heptanyl]sulfonyl]-4-chloro-N-(3,4,5-trifluorophenyl)benzamide is C[C@H](N)C(=O)NCC1(O)C2CC1CC(S(=O)(=O)c1cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc1Cl)C2.

What is the InChIKey of 3-[[6-[[[(2S)-2-aminopropanoyl]amino]methyl]-6-hydroxy-3-bicyclo[3.1.1]heptanyl]sulfonyl]-4-chloro-N-(3,4,5-trifluorophenyl)benzamide?

The InChIKey is RYERIJUYAKLXQD-CDBJNPKMSA-N. The full InChI is InChI=1S/C24H25ClF3N3O5S/c1-11(29)22(32)30-10-24(34)13-5-14(24)7-16(6-13)37(35,36)20-4-12(2-3-17(20)25)23(33)31-15-8-18(26)21(28)19(27)9-15/h2-4,8-9,11,13-14,16,34H,5-7,10,29H2,1H3,(H,30,32)(H,31,33)/t11-,13?,14?,16?,24?/m0/s1.

What are the key properties of 3-[[6-[[[(2S)-2-aminopropanoyl]amino]methyl]-6-hydroxy-3-bicyclo[3.1.1]heptanyl]sulfonyl]-4-chloro-N-(3,4,5-trifluorophenyl)benzamide?

3-[[6-[[[(2S)-2-aminopropanoyl]amino]methyl]-6-hydroxy-3-bicyclo[3.1.1]heptanyl]sulfonyl]-4-chloro-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 559.99 g/mol, XLogP of 2.78, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-[[[(2S)-2-aminopropanoyl]amino]methyl]-6-hydroxy-3-bicyclo[3.1.1]heptanyl]sulfonyl]-4-chloro-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 130425355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).