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

C32H25N3O6S2 — CID 19250732

About (1R,2R,9R,10S,11S,12S,16R)-14-(4-nitrophenyl)-9-(4-phenylmethoxyphenyl)-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)-14-(4-nitrophenyl)-9-(4-phenylmethoxyphenyl)-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 19250732) has the molecular formula C32H25N3O6S2 and a molecular weight of 611.70 g/mol. Its IUPAC name is (1R,2R,9R,10S,11S,12S,16R)-14-(4-nitrophenyl)-9-(4-phenylmethoxyphenyl)-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)-14-(4-nitrophenyl)-9-(4-phenylmethoxyphenyl)-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: 19250732
• Molecular Formula: C32H25N3O6S2
• Molecular Weight: 611.70 g/mol
• Exact Mass: 611.12
• IUPAC Name: (1R,2R,9R,10S,11S,12S,16R)-14-(4-nitrophenyl)-9-(4-phenylmethoxyphenyl)-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([N+](=O)[O-])cc1)[C@H]1[C@H](c2ccc(OCc4ccccc4)cc2)c2sc(=O)[nH]c2S[C@H]31
• InChI: InChI=1S/C32H25N3O6S2/c36-30-25-21-14-22(26(25)31(37)34(30)18-8-10-19(11-9-18)35(39)40)27-24(21)23(28-29(42-27)33-32(38)43-28)17-6-12-20(13-7-17)41-15-16-4-2-1-3-5-16/h1-13,21-27H,14-15H2,(H,33,38)/t21-,22-,23+,24+,25+,26+,27-/m1/s1
• InChIKey: UILKUENELRRIRX-LHPGEAEKSA-N
• XLogP: 5.60
• TPSA: 122.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.70
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2R,9R,10S,11S,12S,16R)-14-(4-nitrophenyl)-9-(4-phenylmethoxyphenyl)-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)-14-(4-nitrophenyl)-9-(4-phenylmethoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (CID 19250732) is (1R,2R,9R,10S,11S,12S,16R)-14-(4-nitrophenyl)-9-(4-phenylmethoxyphenyl)-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)-14-(4-nitrophenyl)-9-(4-phenylmethoxyphenyl)-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)-14-(4-nitrophenyl)-9-(4-phenylmethoxyphenyl)-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([N+](=O)[O-])cc1)[C@H]1[C@H](c2ccc(OCc4ccccc4)cc2)c2sc(=O)[nH]c2S[C@H]31.

What is the InChIKey of (1R,2R,9R,10S,11S,12S,16R)-14-(4-nitrophenyl)-9-(4-phenylmethoxyphenyl)-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 UILKUENELRRIRX-LHPGEAEKSA-N. The full InChI is InChI=1S/C32H25N3O6S2/c36-30-25-21-14-22(26(25)31(37)34(30)18-8-10-19(11-9-18)35(39)40)27-24(21)23(28-29(42-27)33-32(38)43-28)17-6-12-20(13-7-17)41-15-16-4-2-1-3-5-16/h1-13,21-27H,14-15H2,(H,33,38)/t21-,22-,23+,24+,25+,26+,27-/m1/s1.

What are the key properties of (1R,2R,9R,10S,11S,12S,16R)-14-(4-nitrophenyl)-9-(4-phenylmethoxyphenyl)-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)-14-(4-nitrophenyl)-9-(4-phenylmethoxyphenyl)-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 611.70 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,9R,10S,11S,12S,16R)-14-(4-nitrophenyl)-9-(4-phenylmethoxyphenyl)-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 19250732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).