2-[4-bromo-2-[(1R,9S,11S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-phenylacetamide

About 2-[4-bromo-2-[(1R,9S,11S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-phenylacetamide

2-[4-bromo-2-[(1R,9S,11S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-phenylacetamide (PubChem CID 43851372) has the molecular formula C33H26BrN3O5S2 and a molecular weight of 688.63 g/mol. Its IUPAC name is 2-[4-bromo-2-[(1R,9S,11S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-phenylacetamide.

Molecular Properties

Compound Name	2-[4-bromo-2-[(1R,9S,11S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-phenylacetamide
PubChem CID	43851372
Molecular Formula	C33H26BrN3O5S2
Molecular Weight	688.63 g/mol
Exact Mass	687.05
IUPAC Name	2-[4-bromo-2-[(1R,9S,11S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-phenylacetamide
SMILES	O=C(COc1ccc(Br)cc1[C@H]1c2sc(=O)[nH]c2SC2C1[C@H]1C[C@@H]2C2C(=O)N(c3ccccc3)C(=O)C21)Nc1ccccc1
InChI	InChI=1S/C33H26BrN3O5S2/c34-16-11-12-22(42-15-23(38)35-17-7-3-1-4-8-17)19(13-16)24-25-20-14-21(28(25)43-30-29(24)44-33(41)36-30)27-26(20)31(39)37(32(27)40)18-9-5-2-6-10-18/h1-13,20-21,24-28H,14-15H2,(H,35,38)(H,36,41)/t20-,21-,24-,25?,26?,27?,28?/m1/s1
InChIKey	QUNQSMKSRJXOQJ-JXWAQTCDSA-N
XLogP	5.89
TPSA	108.57 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.63
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 2-[4-bromo-2-[(1R,9S,11S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-phenylacetamide?

The IUPAC name of 2-[4-bromo-2-[(1R,9S,11S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-phenylacetamide (CID 43851372) is 2-[4-bromo-2-[(1R,9S,11S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-phenylacetamide.

What is the SMILES notation for 2-[4-bromo-2-[(1R,9S,11S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-phenylacetamide?

The canonical SMILES for 2-[4-bromo-2-[(1R,9S,11S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-phenylacetamide is O=C(COc1ccc(Br)cc1[C@H]1c2sc(=O)[nH]c2SC2C1[C@H]1C[C@@H]2C2C(=O)N(c3ccccc3)C(=O)C21)Nc1ccccc1.

What is the InChIKey of 2-[4-bromo-2-[(1R,9S,11S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-phenylacetamide?

The InChIKey is QUNQSMKSRJXOQJ-JXWAQTCDSA-N. The full InChI is InChI=1S/C33H26BrN3O5S2/c34-16-11-12-22(42-15-23(38)35-17-7-3-1-4-8-17)19(13-16)24-25-20-14-21(28(25)43-30-29(24)44-33(41)36-30)27-26(20)31(39)37(32(27)40)18-9-5-2-6-10-18/h1-13,20-21,24-28H,14-15H2,(H,35,38)(H,36,41)/t20-,21-,24-,25?,26?,27?,28?/m1/s1.

What are the key properties of 2-[4-bromo-2-[(1R,9S,11S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-phenylacetamide?

2-[4-bromo-2-[(1R,9S,11S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-phenylacetamide has a molecular weight of 688.63 g/mol, XLogP of 5.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-bromo-2-[(1R,9S,11S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-phenylacetamide is sourced from PubChem (CID 43851372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).