(2R)-2-[(1R,2R,9R,10R,11S,12S,16S)-9-(4-chlorophenyl)-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]-4-methylpentanoic acid

About (2R)-2-[(1R,2R,9R,10R,11S,12S,16S)-9-(4-chlorophenyl)-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]-4-methylpentanoic acid

(2R)-2-[(1R,2R,9R,10R,11S,12S,16S)-9-(4-chlorophenyl)-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]-4-methylpentanoic acid (PubChem CID 124769318) has the molecular formula C25H25ClN2O5S2 and a molecular weight of 533.07 g/mol. Its IUPAC name is (2R)-2-[(1R,2R,9R,10R,11S,12S,16S)-9-(4-chlorophenyl)-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]-4-methylpentanoic acid.

Molecular Properties

Compound Name	(2R)-2-[(1R,2R,9R,10R,11S,12S,16S)-9-(4-chlorophenyl)-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]-4-methylpentanoic acid
PubChem CID	124769318
Molecular Formula	C25H25ClN2O5S2
Molecular Weight	533.07 g/mol
Exact Mass	532.09
IUPAC Name	(2R)-2-[(1R,2R,9R,10R,11S,12S,16S)-9-(4-chlorophenyl)-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]-4-methylpentanoic acid
SMILES	CC(C)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(Cl)cc2)c2sc(=O)[nH]c2S[C@H]31
InChI	InChI=1S/C25H25ClN2O5S2/c1-9(2)7-14(24(31)32)28-22(29)17-12-8-13(18(17)23(28)30)19-16(12)15(10-3-5-11(26)6-4-10)20-21(34-19)27-25(33)35-20/h3-6,9,12-19H,7-8H2,1-2H3,(H,27,33)(H,31,32)/t12-,13-,14-,15+,16-,17+,18-,19-/m1/s1
InChIKey	PGFNGLMRWLYAIC-AQCKIFKESA-N
XLogP	4.06
TPSA	107.54 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.07
LogP ≤ 5	4.06
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,9R,10R,11S,12S,16S)-9-(4-chlorophenyl)-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]-4-methylpentanoic acid?

The IUPAC name of (2R)-2-[(1R,2R,9R,10R,11S,12S,16S)-9-(4-chlorophenyl)-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]-4-methylpentanoic acid (CID 124769318) is (2R)-2-[(1R,2R,9R,10R,11S,12S,16S)-9-(4-chlorophenyl)-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]-4-methylpentanoic acid.

What is the SMILES notation for (2R)-2-[(1R,2R,9R,10R,11S,12S,16S)-9-(4-chlorophenyl)-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]-4-methylpentanoic acid?

The canonical SMILES for (2R)-2-[(1R,2R,9R,10R,11S,12S,16S)-9-(4-chlorophenyl)-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]-4-methylpentanoic acid is CC(C)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(Cl)cc2)c2sc(=O)[nH]c2S[C@H]31.

What is the InChIKey of (2R)-2-[(1R,2R,9R,10R,11S,12S,16S)-9-(4-chlorophenyl)-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]-4-methylpentanoic acid?

The InChIKey is PGFNGLMRWLYAIC-AQCKIFKESA-N. The full InChI is InChI=1S/C25H25ClN2O5S2/c1-9(2)7-14(24(31)32)28-22(29)17-12-8-13(18(17)23(28)30)19-16(12)15(10-3-5-11(26)6-4-10)20-21(34-19)27-25(33)35-20/h3-6,9,12-19H,7-8H2,1-2H3,(H,27,33)(H,31,32)/t12-,13-,14-,15+,16-,17+,18-,19-/m1/s1.

What are the key properties of (2R)-2-[(1R,2R,9R,10R,11S,12S,16S)-9-(4-chlorophenyl)-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]-4-methylpentanoic acid?

(2R)-2-[(1R,2R,9R,10R,11S,12S,16S)-9-(4-chlorophenyl)-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]-4-methylpentanoic acid has a molecular weight of 533.07 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(1R,2R,9R,10R,11S,12S,16S)-9-(4-chlorophenyl)-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]-4-methylpentanoic acid is sourced from PubChem (CID 124769318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).