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

C33H26N4O8S2 — CID 43850897

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

N-(4-hydroxyphenyl)-2-[4-[(1R,9S,11S)-14-(4-nitrophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide (PubChem CID 43850897) has the molecular formula C33H26N4O8S2 and a molecular weight of 670.73 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-2-[4-[(1R,9S,11S)-14-(4-nitrophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(4-hydroxyphenyl)-2-[4-[(1R,9S,11S)-14-(4-nitrophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide
• PubChem CID: 43850897
• Molecular Formula: C33H26N4O8S2
• Molecular Weight: 670.73 g/mol
• Exact Mass: 670.12
• IUPAC Name: N-(4-hydroxyphenyl)-2-[4-[(1R,9S,11S)-14-(4-nitrophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide
• SMILES: O=C(COc1ccc([C@H]2c3sc(=O)[nH]c3SC3C2[C@H]2C[C@@H]3C3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C32)cc1)Nc1ccc(O)cc1
• InChI: InChI=1S/C33H26N4O8S2/c38-19-9-3-16(4-10-19)34-23(39)14-45-20-11-1-15(2-12-20)24-25-21-13-22(28(25)46-30-29(24)47-33(42)35-30)27-26(21)31(40)36(32(27)41)17-5-7-18(8-6-17)37(43)44/h1-12,21-22,24-28,38H,13-14H2,(H,34,39)(H,35,42)/t21-,22-,24-,25?,26?,27?,28?/m1/s1
• InChIKey: GUQSYYKEQTVYDB-YINRSXHUSA-N
• XLogP: 4.75
• TPSA: 171.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	670.73
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', '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 N-(4-hydroxyphenyl)-2-[4-[(1R,9S,11S)-14-(4-nitrophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide?

The IUPAC name of N-(4-hydroxyphenyl)-2-[4-[(1R,9S,11S)-14-(4-nitrophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide (CID 43850897) is N-(4-hydroxyphenyl)-2-[4-[(1R,9S,11S)-14-(4-nitrophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide.

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

The canonical SMILES for N-(4-hydroxyphenyl)-2-[4-[(1R,9S,11S)-14-(4-nitrophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide is O=C(COc1ccc([C@H]2c3sc(=O)[nH]c3SC3C2[C@H]2C[C@@H]3C3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C32)cc1)Nc1ccc(O)cc1.

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

The InChIKey is GUQSYYKEQTVYDB-YINRSXHUSA-N. The full InChI is InChI=1S/C33H26N4O8S2/c38-19-9-3-16(4-10-19)34-23(39)14-45-20-11-1-15(2-12-20)24-25-21-13-22(28(25)46-30-29(24)47-33(42)35-30)27-26(21)31(40)36(32(27)41)17-5-7-18(8-6-17)37(43)44/h1-12,21-22,24-28,38H,13-14H2,(H,34,39)(H,35,42)/t21-,22-,24-,25?,26?,27?,28?/m1/s1.

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

N-(4-hydroxyphenyl)-2-[4-[(1R,9S,11S)-14-(4-nitrophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide has a molecular weight of 670.73 g/mol, XLogP of 4.75, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-hydroxyphenyl)-2-[4-[(1R,9S,11S)-14-(4-nitrophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide is sourced from PubChem (CID 43850897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).