(3R)-8-chloro-6-fluoro-3-[[2-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid

C27H28ClF2N3O4S — CID 68945846

About (3R)-8-chloro-6-fluoro-3-[[2-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid

(3R)-8-chloro-6-fluoro-3-[[2-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid (PubChem CID 68945846) has the molecular formula C27H28ClF2N3O4S and a molecular weight of 564.05 g/mol. Its IUPAC name is (3R)-8-chloro-6-fluoro-3-[[2-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-8-chloro-6-fluoro-3-[[2-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid
• PubChem CID: 68945846
• Molecular Formula: C27H28ClF2N3O4S
• Molecular Weight: 564.05 g/mol
• Exact Mass: 563.15
• IUPAC Name: (3R)-8-chloro-6-fluoro-3-[[2-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid
• SMILES: CCC(C)C(NC(=O)CSc1ccccc1F)C(=O)N[C@]1(C(=O)O)CCc2[nH]c3c(Cl)cc(F)cc3c2C1
• InChI: InChI=1S/C27H28ClF2N3O4S/c1-3-14(2)23(32-22(34)13-38-21-7-5-4-6-19(21)30)25(35)33-27(26(36)37)9-8-20-17(12-27)16-10-15(29)11-18(28)24(16)31-20/h4-7,10-11,14,23,31H,3,8-9,12-13H2,1-2H3,(H,32,34)(H,33,35)(H,36,37)/t14?,23?,27-/m1/s1
• InChIKey: GAORFQFAUNNFMS-GLUGUWRCSA-N
• XLogP: 4.85
• TPSA: 111.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.05
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-8-chloro-6-fluoro-3-[[2-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid?

The IUPAC name of (3R)-8-chloro-6-fluoro-3-[[2-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid (CID 68945846) is (3R)-8-chloro-6-fluoro-3-[[2-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid.

What is the SMILES notation for (3R)-8-chloro-6-fluoro-3-[[2-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid?

The canonical SMILES for (3R)-8-chloro-6-fluoro-3-[[2-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid is CCC(C)C(NC(=O)CSc1ccccc1F)C(=O)N[C@]1(C(=O)O)CCc2[nH]c3c(Cl)cc(F)cc3c2C1.

What is the InChIKey of (3R)-8-chloro-6-fluoro-3-[[2-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid?

The InChIKey is GAORFQFAUNNFMS-GLUGUWRCSA-N. The full InChI is InChI=1S/C27H28ClF2N3O4S/c1-3-14(2)23(32-22(34)13-38-21-7-5-4-6-19(21)30)25(35)33-27(26(36)37)9-8-20-17(12-27)16-10-15(29)11-18(28)24(16)31-20/h4-7,10-11,14,23,31H,3,8-9,12-13H2,1-2H3,(H,32,34)(H,33,35)(H,36,37)/t14?,23?,27-/m1/s1.

What are the key properties of (3R)-8-chloro-6-fluoro-3-[[2-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid?

(3R)-8-chloro-6-fluoro-3-[[2-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid has a molecular weight of 564.05 g/mol, XLogP of 4.85, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-8-chloro-6-fluoro-3-[[2-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid is sourced from PubChem (CID 68945846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).