N-naphthalen-2-yl-2-[2-[(9S)-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

C37H28N4O7S2 — CID 78581799

About N-naphthalen-2-yl-2-[2-[(9S)-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-naphthalen-2-yl-2-[2-[(9S)-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 78581799) has the molecular formula C37H28N4O7S2 and a molecular weight of 704.79 g/mol. Its IUPAC name is N-naphthalen-2-yl-2-[2-[(9S)-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-naphthalen-2-yl-2-[2-[(9S)-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: 78581799
• Molecular Formula: C37H28N4O7S2
• Molecular Weight: 704.79 g/mol
• Exact Mass: 704.14
• IUPAC Name: N-naphthalen-2-yl-2-[2-[(9S)-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(COc1ccccc1C1c2sc(=O)[nH]c2SC2C3CC(C4C(=O)N(c5ccc([N+](=O)[O-])cc5)C(=O)C34)C12)Nc1ccc2ccccc2c1
• InChI: InChI=1S/C37H28N4O7S2/c42-27(38-20-10-9-18-5-1-2-6-19(18)15-20)17-48-26-8-4-3-7-23(26)28-29-24-16-25(32(29)49-34-33(28)50-37(45)39-34)31-30(24)35(43)40(36(31)44)21-11-13-22(14-12-21)41(46)47/h1-15,24-25,28-32H,16-17H2,(H,38,42)(H,39,45)
• InChIKey: AGXRLIWUMSYOKU-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 151.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.79
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 N-naphthalen-2-yl-2-[2-[(9S)-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-naphthalen-2-yl-2-[2-[(9S)-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 78581799) is N-naphthalen-2-yl-2-[2-[(9S)-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-naphthalen-2-yl-2-[2-[(9S)-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-naphthalen-2-yl-2-[2-[(9S)-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(COc1ccccc1C1c2sc(=O)[nH]c2SC2C3CC(C4C(=O)N(c5ccc([N+](=O)[O-])cc5)C(=O)C34)C12)Nc1ccc2ccccc2c1.

What is the InChIKey of N-naphthalen-2-yl-2-[2-[(9S)-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 AGXRLIWUMSYOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28N4O7S2/c42-27(38-20-10-9-18-5-1-2-6-19(18)15-20)17-48-26-8-4-3-7-23(26)28-29-24-16-25(32(29)49-34-33(28)50-37(45)39-34)31-30(24)35(43)40(36(31)44)21-11-13-22(14-12-21)41(46)47/h1-15,24-25,28-32H,16-17H2,(H,38,42)(H,39,45).

What are the key properties of N-naphthalen-2-yl-2-[2-[(9S)-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-naphthalen-2-yl-2-[2-[(9S)-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 704.79 g/mol, XLogP of 6.19, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-naphthalen-2-yl-2-[2-[(9S)-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 78581799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).