(2R)-2-[(1R,2R,9S,10R,11S,12S,16S)-9-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-3-methylbutanoic acid

About (2R)-2-[(1R,2R,9S,10R,11S,12S,16S)-9-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-3-methylbutanoic acid

(2R)-2-[(1R,2R,9S,10R,11S,12S,16S)-9-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-3-methylbutanoic acid (PubChem CID 124825375) has the molecular formula C24H23FN2O5S2 and a molecular weight of 502.59 g/mol. Its IUPAC name is (2R)-2-[(1R,2R,9S,10R,11S,12S,16S)-9-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name	(2R)-2-[(1R,2R,9S,10R,11S,12S,16S)-9-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-3-methylbutanoic acid
PubChem CID	124825375
Molecular Formula	C24H23FN2O5S2
Molecular Weight	502.59 g/mol
Exact Mass	502.10
IUPAC Name	(2R)-2-[(1R,2R,9S,10R,11S,12S,16S)-9-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-3-methylbutanoic acid
SMILES	CC(C)[C@H](C(=O)O)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@@H]2C1=O)[C@@H]1[C@@H](c2ccc(F)cc2)c2sc(=O)[nH]c2S[C@H]31
InChI	InChI=1S/C24H23FN2O5S2/c1-8(2)17(23(30)31)27-21(28)15-11-7-12(16(15)22(27)29)18-14(11)13(9-3-5-10(25)6-4-9)19-20(33-18)26-24(32)34-19/h3-6,8,11-18H,7H2,1-2H3,(H,26,32)(H,30,31)/t11-,12-,13-,14-,15+,16-,17-,18-/m1/s1
InChIKey	WBCREZAIJXHMHW-UISAILPVSA-N
XLogP	3.16
TPSA	107.54 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	4
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.59
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1R,2R,9S,10R,11S,12S,16S)-9-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-3-methylbutanoic acid?

The IUPAC name of (2R)-2-[(1R,2R,9S,10R,11S,12S,16S)-9-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-3-methylbutanoic acid (CID 124825375) is (2R)-2-[(1R,2R,9S,10R,11S,12S,16S)-9-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-3-methylbutanoic acid.

What is the SMILES notation for (2R)-2-[(1R,2R,9S,10R,11S,12S,16S)-9-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-3-methylbutanoic acid?

The canonical SMILES for (2R)-2-[(1R,2R,9S,10R,11S,12S,16S)-9-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-3-methylbutanoic acid is CC(C)[C@H](C(=O)O)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@@H]2C1=O)[C@@H]1[C@@H](c2ccc(F)cc2)c2sc(=O)[nH]c2S[C@H]31.

What is the InChIKey of (2R)-2-[(1R,2R,9S,10R,11S,12S,16S)-9-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-3-methylbutanoic acid?

The InChIKey is WBCREZAIJXHMHW-UISAILPVSA-N. The full InChI is InChI=1S/C24H23FN2O5S2/c1-8(2)17(23(30)31)27-21(28)15-11-7-12(16(15)22(27)29)18-14(11)13(9-3-5-10(25)6-4-9)19-20(33-18)26-24(32)34-19/h3-6,8,11-18H,7H2,1-2H3,(H,26,32)(H,30,31)/t11-,12-,13-,14-,15+,16-,17-,18-/m1/s1.

What are the key properties of (2R)-2-[(1R,2R,9S,10R,11S,12S,16S)-9-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-3-methylbutanoic acid?

(2R)-2-[(1R,2R,9S,10R,11S,12S,16S)-9-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-3-methylbutanoic acid has a molecular weight of 502.59 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(1R,2R,9S,10R,11S,12S,16S)-9-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-3-methylbutanoic acid is sourced from PubChem (CID 124825375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).