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

C31H28Cl2FN3O5 — CID 68948121

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

(3R)-6,8-dichloro-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-4-(4-hydroxyphenyl)butanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid (PubChem CID 68948121) has the molecular formula C31H28Cl2FN3O5 and a molecular weight of 612.49 g/mol. Its IUPAC name is (3R)-6,8-dichloro-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-4-(4-hydroxyphenyl)butanoyl]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]-4-(4-hydroxyphenyl)butanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid
• PubChem CID: 68948121
• Molecular Formula: C31H28Cl2FN3O5
• Molecular Weight: 612.49 g/mol
• Exact Mass: 611.14
• IUPAC Name: (3R)-6,8-dichloro-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-4-(4-hydroxyphenyl)butanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid
• SMILES: O=C(Cc1ccccc1F)N[C@@H](CCc1ccc(O)cc1)C(=O)N[C@]1(C(=O)O)CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1
• InChI: InChI=1S/C31H28Cl2FN3O5/c32-19-14-21-22-16-31(30(41)42,12-11-25(22)36-28(21)23(33)15-19)37-29(40)26(10-7-17-5-8-20(38)9-6-17)35-27(39)13-18-3-1-2-4-24(18)34/h1-6,8-9,14-15,26,36,38H,7,10-13,16H2,(H,35,39)(H,37,40)(H,41,42)/t26-,31+/m0/s1
• InChIKey: FKLPPZGEQYCDFR-SUYBVONHSA-N
• XLogP: 5.11
• TPSA: 131.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.49
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	5
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)-6,8-dichloro-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-4-(4-hydroxyphenyl)butanoyl]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]-4-(4-hydroxyphenyl)butanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid (CID 68948121) is (3R)-6,8-dichloro-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-4-(4-hydroxyphenyl)butanoyl]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]-4-(4-hydroxyphenyl)butanoyl]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]-4-(4-hydroxyphenyl)butanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid is O=C(Cc1ccccc1F)N[C@@H](CCc1ccc(O)cc1)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]-4-(4-hydroxyphenyl)butanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid?

The InChIKey is FKLPPZGEQYCDFR-SUYBVONHSA-N. The full InChI is InChI=1S/C31H28Cl2FN3O5/c32-19-14-21-22-16-31(30(41)42,12-11-25(22)36-28(21)23(33)15-19)37-29(40)26(10-7-17-5-8-20(38)9-6-17)35-27(39)13-18-3-1-2-4-24(18)34/h1-6,8-9,14-15,26,36,38H,7,10-13,16H2,(H,35,39)(H,37,40)(H,41,42)/t26-,31+/m0/s1.

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

(3R)-6,8-dichloro-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-4-(4-hydroxyphenyl)butanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid has a molecular weight of 612.49 g/mol, XLogP of 5.11, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-6,8-dichloro-3-[[(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-4-(4-hydroxyphenyl)butanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid is sourced from PubChem (CID 68948121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).