(3R)-6,8-dichloro-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid

C27H28Cl2FN3O4 — CID 68949661

About (3R)-6,8-dichloro-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid

(3R)-6,8-dichloro-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid (PubChem CID 68949661) has the molecular formula C27H28Cl2FN3O4 and a molecular weight of 548.44 g/mol. Its IUPAC name is (3R)-6,8-dichloro-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-6,8-dichloro-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid
• PubChem CID: 68949661
• Molecular Formula: C27H28Cl2FN3O4
• Molecular Weight: 548.44 g/mol
• Exact Mass: 547.14
• IUPAC Name: (3R)-6,8-dichloro-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid
• SMILES: CCC(C)[C@H](NC(=O)Cc1ccccc1F)C(=O)N[C@]1(C(=O)O)CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1
• InChI: InChI=1S/C27H28Cl2FN3O4/c1-3-14(2)23(32-22(34)10-15-6-4-5-7-20(15)30)25(35)33-27(26(36)37)9-8-21-18(13-27)17-11-16(28)12-19(29)24(17)31-21/h4-7,11-12,14,23,31H,3,8-10,13H2,1-2H3,(H,32,34)(H,33,35)(H,36,37)/t14?,23-,27+/m0/s1
• InChIKey: RZWNYPJKAHILAU-RCHUVMAZSA-N
• XLogP: 4.82
• TPSA: 111.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.44
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R)-6,8-dichloro-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid (CID 68949661) is (3R)-6,8-dichloro-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid.

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

The canonical SMILES for (3R)-6,8-dichloro-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid is CCC(C)[C@H](NC(=O)Cc1ccccc1F)C(=O)N[C@]1(C(=O)O)CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1.

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

The InChIKey is RZWNYPJKAHILAU-RCHUVMAZSA-N. The full InChI is InChI=1S/C27H28Cl2FN3O4/c1-3-14(2)23(32-22(34)10-15-6-4-5-7-20(15)30)25(35)33-27(26(36)37)9-8-21-18(13-27)17-11-16(28)12-19(29)24(17)31-21/h4-7,11-12,14,23,31H,3,8-10,13H2,1-2H3,(H,32,34)(H,33,35)(H,36,37)/t14?,23-,27+/m0/s1.

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

(3R)-6,8-dichloro-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid has a molecular weight of 548.44 g/mol, XLogP of 4.82, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-6,8-dichloro-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid is sourced from PubChem (CID 68949661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).