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

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

(2S)-2-[(1S,2R,9R,10S,11S,12S,16R)-9-(4-bromophenyl)-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]propanoic acid (PubChem CID 98176429) has the molecular formula C22H19BrN2O5S2 and a molecular weight of 535.44 g/mol. Its IUPAC name is (2S)-2-[(1S,2R,9R,10S,11S,12S,16R)-9-(4-bromophenyl)-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]propanoic acid.

Molecular Properties

Compound Name	(2S)-2-[(1S,2R,9R,10S,11S,12S,16R)-9-(4-bromophenyl)-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]propanoic acid
PubChem CID	98176429
Molecular Formula	C22H19BrN2O5S2
Molecular Weight	535.44 g/mol
Exact Mass	533.99
IUPAC Name	(2S)-2-[(1S,2R,9R,10S,11S,12S,16R)-9-(4-bromophenyl)-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]propanoic acid
SMILES	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(Br)cc2)c2sc(=O)[nH]c2S[C@H]31
InChI	InChI=1S/C22H19BrN2O5S2/c1-7(21(28)29)25-19(26)14-10-6-11(15(14)20(25)27)16-13(10)12(8-2-4-9(23)5-3-8)17-18(31-16)24-22(30)32-17/h2-5,7,10-16H,6H2,1H3,(H,24,30)(H,28,29)/t7-,10+,11-,12-,13-,14-,15-,16+/m0/s1
InChIKey	DOIPUUDPLMDXBJ-NEIQABSWSA-N
XLogP	3.15
TPSA	107.54 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	3
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.44
LogP ≤ 5	3.15
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 (2S)-2-[(1S,2R,9R,10S,11S,12S,16R)-9-(4-bromophenyl)-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]propanoic acid?

The IUPAC name of (2S)-2-[(1S,2R,9R,10S,11S,12S,16R)-9-(4-bromophenyl)-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]propanoic acid (CID 98176429) is (2S)-2-[(1S,2R,9R,10S,11S,12S,16R)-9-(4-bromophenyl)-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]propanoic acid.

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

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

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

The InChIKey is DOIPUUDPLMDXBJ-NEIQABSWSA-N. The full InChI is InChI=1S/C22H19BrN2O5S2/c1-7(21(28)29)25-19(26)14-10-6-11(15(14)20(25)27)16-13(10)12(8-2-4-9(23)5-3-8)17-18(31-16)24-22(30)32-17/h2-5,7,10-16H,6H2,1H3,(H,24,30)(H,28,29)/t7-,10+,11-,12-,13-,14-,15-,16+/m0/s1.

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

(2S)-2-[(1S,2R,9R,10S,11S,12S,16R)-9-(4-bromophenyl)-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]propanoic acid has a molecular weight of 535.44 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(1S,2R,9R,10S,11S,12S,16R)-9-(4-bromophenyl)-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]propanoic acid is sourced from PubChem (CID 98176429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).