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

C27H28Cl2FN3O4 — CID 68951633

IUPAC(3R)-6,8-dichloro-3-[[2-[[2-(3-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid
SMILESCCC(C)C(NC(=O)Cc1cccc(F)c1)C(=O)N[C@]1(C(=O)O)CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1
InChIInChI=1S/C27H28Cl2FN3O4/c1-3-14(2)23(32-22(34)10-15-5-4-6-17(30)9-15)25(35)33-27(26(36)37)8-7-21-19(13-27)18-11-16(28)12-20(29)24(18)31-21/h4-6,9,11-12,14,23,31H,3,7-8,10,13H2,1-2H3,(H,32,34)(H,33,35)(H,36,37)/t14?,23?,27-/m1/s1
InChIKeyWLXFPOLSPDOESB-GLUGUWRCSA-N
MW548.44 g/mol
LogP4.82
Rot. Bonds8

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

(3R)-6,8-dichloro-3-[[2-[[2-(3-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid (PubChem CID 68951633) has the molecular formula C27H28Cl2FN3O4 and a molecular weight of 548.44 g/mol. Its IUPAC name is (3R)-6,8-dichloro-3-[[2-[[2-(3-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-6,8-dichloro-3-[[2-[[2-(3-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid
PubChem CID68951633
Molecular FormulaC27H28Cl2FN3O4
Molecular Weight548.44 g/mol
Exact Mass547.14
IUPAC Name(3R)-6,8-dichloro-3-[[2-[[2-(3-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid
SMILESCCC(C)C(NC(=O)Cc1cccc(F)c1)C(=O)N[C@]1(C(=O)O)CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1
InChIInChI=1S/C27H28Cl2FN3O4/c1-3-14(2)23(32-22(34)10-15-5-4-6-17(30)9-15)25(35)33-27(26(36)37)8-7-21-19(13-27)18-11-16(28)12-20(29)24(18)31-21/h4-6,9,11-12,14,23,31H,3,7-8,10,13H2,1-2H3,(H,32,34)(H,33,35)(H,36,37)/t14?,23?,27-/m1/s1
InChIKeyWLXFPOLSPDOESB-GLUGUWRCSA-N
XLogP4.82
TPSA111.29 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.44
LogP ≤ 54.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-6,8-dichloro-3-[[2-[[2-(3-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid?
The IUPAC name of (3R)-6,8-dichloro-3-[[2-[[2-(3-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid (CID 68951633) is (3R)-6,8-dichloro-3-[[2-[[2-(3-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-[[2-[[2-(3-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid?
The canonical SMILES for (3R)-6,8-dichloro-3-[[2-[[2-(3-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid is CCC(C)C(NC(=O)Cc1cccc(F)c1)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-[[2-[[2-(3-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid?
The InChIKey is WLXFPOLSPDOESB-GLUGUWRCSA-N. The full InChI is InChI=1S/C27H28Cl2FN3O4/c1-3-14(2)23(32-22(34)10-15-5-4-6-17(30)9-15)25(35)33-27(26(36)37)8-7-21-19(13-27)18-11-16(28)12-20(29)24(18)31-21/h4-6,9,11-12,14,23,31H,3,7-8,10,13H2,1-2H3,(H,32,34)(H,33,35)(H,36,37)/t14?,23?,27-/m1/s1.
What are the key properties of (3R)-6,8-dichloro-3-[[2-[[2-(3-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid?
(3R)-6,8-dichloro-3-[[2-[[2-(3-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-[[2-[[2-(3-fluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid is sourced from PubChem (CID 68951633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).