(1R,11S)-9-(4-tert-butylphenyl)-14-(4-chlorophenyl)-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,11S)-9-(4-tert-butylphenyl)-14-(4-chlorophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

(1R,11S)-9-(4-tert-butylphenyl)-14-(4-chlorophenyl)-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 43849322) has the molecular formula C29H27ClN2O3S2 and a molecular weight of 551.13 g/mol. Its IUPAC name is (1R,11S)-9-(4-tert-butylphenyl)-14-(4-chlorophenyl)-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,11S)-9-(4-tert-butylphenyl)-14-(4-chlorophenyl)-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	43849322
Molecular Formula	C29H27ClN2O3S2
Molecular Weight	551.13 g/mol
Exact Mass	550.12
IUPAC Name	(1R,11S)-9-(4-tert-butylphenyl)-14-(4-chlorophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
SMILES	CC(C)(C)c1ccc(C2c3sc(=O)[nH]c3SC3C2[C@H]2C[C@@H]3C3C(=O)N(c4ccc(Cl)cc4)C(=O)C32)cc1
InChI	InChI=1S/C29H27ClN2O3S2/c1-29(2,3)14-6-4-13(5-7-14)19-20-17-12-18(23(20)36-25-24(19)37-28(35)31-25)22-21(17)26(33)32(27(22)34)16-10-8-15(30)9-11-16/h4-11,17-23H,12H2,1-3H3,(H,31,35)/t17-,18-,19?,20?,21?,22?,23?/m1/s1
InChIKey	KREVFDPKAPTMQP-SMAJNPPXSA-N
XLogP	6.07
TPSA	70.24 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	2
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.13
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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,11S)-9-(4-tert-butylphenyl)-14-(4-chlorophenyl)-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,11S)-9-(4-tert-butylphenyl)-14-(4-chlorophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (CID 43849322) is (1R,11S)-9-(4-tert-butylphenyl)-14-(4-chlorophenyl)-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,11S)-9-(4-tert-butylphenyl)-14-(4-chlorophenyl)-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,11S)-9-(4-tert-butylphenyl)-14-(4-chlorophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is CC(C)(C)c1ccc(C2c3sc(=O)[nH]c3SC3C2[C@H]2C[C@@H]3C3C(=O)N(c4ccc(Cl)cc4)C(=O)C32)cc1.

What is the InChIKey of (1R,11S)-9-(4-tert-butylphenyl)-14-(4-chlorophenyl)-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 KREVFDPKAPTMQP-SMAJNPPXSA-N. The full InChI is InChI=1S/C29H27ClN2O3S2/c1-29(2,3)14-6-4-13(5-7-14)19-20-17-12-18(23(20)36-25-24(19)37-28(35)31-25)22-21(17)26(33)32(27(22)34)16-10-8-15(30)9-11-16/h4-11,17-23H,12H2,1-3H3,(H,31,35)/t17-,18-,19?,20?,21?,22?,23?/m1/s1.

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

(1R,11S)-9-(4-tert-butylphenyl)-14-(4-chlorophenyl)-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 551.13 g/mol, XLogP of 6.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,11S)-9-(4-tert-butylphenyl)-14-(4-chlorophenyl)-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 43849322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).