(1R,2R,9R,10S,11S,12S,16R)-9-[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]-14-(4-bromophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

About (1R,2R,9R,10S,11S,12S,16R)-9-[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]-14-(4-bromophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

(1R,2R,9R,10S,11S,12S,16R)-9-[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]-14-(4-bromophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (PubChem CID 19250566) has the molecular formula C32H23Br2ClN2O4S2 and a molecular weight of 758.94 g/mol. Its IUPAC name is (1R,2R,9R,10S,11S,12S,16R)-9-[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]-14-(4-bromophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione.

Molecular Properties

Compound Name	(1R,2R,9R,10S,11S,12S,16R)-9-[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]-14-(4-bromophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
PubChem CID	19250566
Molecular Formula	C32H23Br2ClN2O4S2
Molecular Weight	758.94 g/mol
Exact Mass	755.92
IUPAC Name	(1R,2R,9R,10S,11S,12S,16R)-9-[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]-14-(4-bromophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
SMILES	O=C1[C@H]2[C@H]3C[C@@H]([C@@H]2C(=O)N1c1ccc(Br)cc1)[C@H]1[C@H](c2cc(Br)ccc2OCc2cccc(Cl)c2)c2sc(=O)[nH]c2S[C@H]31
InChI	InChI=1S/C32H23Br2ClN2O4S2/c33-15-4-7-18(8-5-15)37-30(38)25-20-12-21(26(25)31(37)39)27-24(20)23(28-29(42-27)36-32(40)43-28)19-11-16(34)6-9-22(19)41-13-14-2-1-3-17(35)10-14/h1-11,20-21,23-27H,12-13H2,(H,36,40)/t20-,21-,23+,24+,25+,26+,27-/m1/s1
InChIKey	STMDQMBYYAFFIP-SUDBXQFYSA-N
XLogP	7.87
TPSA	79.47 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.94
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	1
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 (1R,2R,9R,10S,11S,12S,16R)-9-[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]-14-(4-bromophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

The IUPAC name of (1R,2R,9R,10S,11S,12S,16R)-9-[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]-14-(4-bromophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (CID 19250566) is (1R,2R,9R,10S,11S,12S,16R)-9-[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]-14-(4-bromophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione.

What is the SMILES notation for (1R,2R,9R,10S,11S,12S,16R)-9-[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]-14-(4-bromophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

The canonical SMILES for (1R,2R,9R,10S,11S,12S,16R)-9-[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]-14-(4-bromophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is O=C1[C@H]2[C@H]3C[C@@H]([C@@H]2C(=O)N1c1ccc(Br)cc1)[C@H]1[C@H](c2cc(Br)ccc2OCc2cccc(Cl)c2)c2sc(=O)[nH]c2S[C@H]31.

What is the InChIKey of (1R,2R,9R,10S,11S,12S,16R)-9-[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]-14-(4-bromophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

The InChIKey is STMDQMBYYAFFIP-SUDBXQFYSA-N. The full InChI is InChI=1S/C32H23Br2ClN2O4S2/c33-15-4-7-18(8-5-15)37-30(38)25-20-12-21(26(25)31(37)39)27-24(20)23(28-29(42-27)36-32(40)43-28)19-11-16(34)6-9-22(19)41-13-14-2-1-3-17(35)10-14/h1-11,20-21,23-27H,12-13H2,(H,36,40)/t20-,21-,23+,24+,25+,26+,27-/m1/s1.

What are the key properties of (1R,2R,9R,10S,11S,12S,16R)-9-[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]-14-(4-bromophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

(1R,2R,9R,10S,11S,12S,16R)-9-[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]-14-(4-bromophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione has a molecular weight of 758.94 g/mol, XLogP of 7.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,9R,10S,11S,12S,16R)-9-[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]-14-(4-bromophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is sourced from PubChem (CID 19250566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).