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

C27H28ClF2N3O4S — CID 87549559

IUPAC(3R)-8-chloro-6-fluoro-3-[[2-[[2-(2-fluorophenyl)-2-sulfanylacetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid
SMILESCCC(C)C(NC(=O)C(S)c1ccccc1F)C(=O)N[C@]1(C(=O)O)CCc2[nH]c3c(Cl)cc(F)cc3c2C1
InChIInChI=1S/C27H28ClF2N3O4S/c1-3-13(2)21(32-25(35)23(38)15-6-4-5-7-19(15)30)24(34)33-27(26(36)37)9-8-20-17(12-27)16-10-14(29)11-18(28)22(16)31-20/h4-7,10-11,13,21,23,31,38H,3,8-9,12H2,1-2H3,(H,32,35)(H,33,34)(H,36,37)/t13?,21?,23?,27-/m1/s1
InChIKeyQEBHXVUPUZUKFL-XSQULZJASA-N
MW564.05 g/mol
LogP4.73
Rot. Bonds8

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

(3R)-8-chloro-6-fluoro-3-[[2-[[2-(2-fluorophenyl)-2-sulfanylacetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid (PubChem CID 87549559) 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)-2-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)-2-sulfanylacetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid
PubChem CID87549559
Molecular FormulaC27H28ClF2N3O4S
Molecular Weight564.05 g/mol
Exact Mass563.15
IUPAC Name(3R)-8-chloro-6-fluoro-3-[[2-[[2-(2-fluorophenyl)-2-sulfanylacetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid
SMILESCCC(C)C(NC(=O)C(S)c1ccccc1F)C(=O)N[C@]1(C(=O)O)CCc2[nH]c3c(Cl)cc(F)cc3c2C1
InChIInChI=1S/C27H28ClF2N3O4S/c1-3-13(2)21(32-25(35)23(38)15-6-4-5-7-19(15)30)24(34)33-27(26(36)37)9-8-20-17(12-27)16-10-14(29)11-18(28)22(16)31-20/h4-7,10-11,13,21,23,31,38H,3,8-9,12H2,1-2H3,(H,32,35)(H,33,34)(H,36,37)/t13?,21?,23?,27-/m1/s1
InChIKeyQEBHXVUPUZUKFL-XSQULZJASA-N
XLogP4.73
TPSA111.29 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.05
LogP ≤ 54.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-8-chloro-6-fluoro-3-[[2-[[2-(2-fluorophenyl)-2-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)-2-sulfanylacetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid (CID 87549559) is (3R)-8-chloro-6-fluoro-3-[[2-[[2-(2-fluorophenyl)-2-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)-2-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)-2-sulfanylacetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid is CCC(C)C(NC(=O)C(S)c1ccccc1F)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)-2-sulfanylacetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid?
The InChIKey is QEBHXVUPUZUKFL-XSQULZJASA-N. The full InChI is InChI=1S/C27H28ClF2N3O4S/c1-3-13(2)21(32-25(35)23(38)15-6-4-5-7-19(15)30)24(34)33-27(26(36)37)9-8-20-17(12-27)16-10-14(29)11-18(28)22(16)31-20/h4-7,10-11,13,21,23,31,38H,3,8-9,12H2,1-2H3,(H,32,35)(H,33,34)(H,36,37)/t13?,21?,23?,27-/m1/s1.
What are the key properties of (3R)-8-chloro-6-fluoro-3-[[2-[[2-(2-fluorophenyl)-2-sulfanylacetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid?
(3R)-8-chloro-6-fluoro-3-[[2-[[2-(2-fluorophenyl)-2-sulfanylacetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid has a molecular weight of 564.05 g/mol, XLogP of 4.73, 8 rotatable bonds, 5 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)-2-sulfanylacetyl]amino]-3-methylpentanoyl]amino]-1,2,4,9-tetrahydrocarbazole-3-carboxylic acid is sourced from PubChem (CID 87549559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).