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

C34H29N3O5S2 — CID 43851295

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

N-(2-methylphenyl)-2-[3-[(1R,9S,11S)-6,13,15-trioxo-14-phenyl-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 43851295) has the molecular formula C34H29N3O5S2 and a molecular weight of 623.76 g/mol. Its IUPAC name is N-(2-methylphenyl)-2-[3-[(1R,9S,11S)-6,13,15-trioxo-14-phenyl-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-(2-methylphenyl)-2-[3-[(1R,9S,11S)-6,13,15-trioxo-14-phenyl-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: 43851295
• Molecular Formula: C34H29N3O5S2
• Molecular Weight: 623.76 g/mol
• Exact Mass: 623.15
• IUPAC Name: N-(2-methylphenyl)-2-[3-[(1R,9S,11S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide
• SMILES: Cc1ccccc1NC(=O)COc1cccc([C@H]2c3sc(=O)[nH]c3SC3C2[C@H]2C[C@@H]3C3C(=O)N(c4ccccc4)C(=O)C32)c1
• InChI: InChI=1S/C34H29N3O5S2/c1-17-8-5-6-13-23(17)35-24(38)16-42-20-12-7-9-18(14-20)25-26-21-15-22(29(26)43-31-30(25)44-34(41)36-31)28-27(21)32(39)37(33(28)40)19-10-3-2-4-11-19/h2-14,21-22,25-29H,15-16H2,1H3,(H,35,38)(H,36,41)/t21-,22-,25-,26?,27?,28?,29?/m1/s1
• InChIKey: NZPGDJSDILMYRT-RKYYBZCTSA-N
• XLogP: 5.44
• TPSA: 108.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.76
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-2-[3-[(1R,9S,11S)-6,13,15-trioxo-14-phenyl-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-(2-methylphenyl)-2-[3-[(1R,9S,11S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide (CID 43851295) is N-(2-methylphenyl)-2-[3-[(1R,9S,11S)-6,13,15-trioxo-14-phenyl-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-(2-methylphenyl)-2-[3-[(1R,9S,11S)-6,13,15-trioxo-14-phenyl-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-(2-methylphenyl)-2-[3-[(1R,9S,11S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide is Cc1ccccc1NC(=O)COc1cccc([C@H]2c3sc(=O)[nH]c3SC3C2[C@H]2C[C@@H]3C3C(=O)N(c4ccccc4)C(=O)C32)c1.

What is the InChIKey of N-(2-methylphenyl)-2-[3-[(1R,9S,11S)-6,13,15-trioxo-14-phenyl-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 NZPGDJSDILMYRT-RKYYBZCTSA-N. The full InChI is InChI=1S/C34H29N3O5S2/c1-17-8-5-6-13-23(17)35-24(38)16-42-20-12-7-9-18(14-20)25-26-21-15-22(29(26)43-31-30(25)44-34(41)36-31)28-27(21)32(39)37(33(28)40)19-10-3-2-4-11-19/h2-14,21-22,25-29H,15-16H2,1H3,(H,35,38)(H,36,41)/t21-,22-,25-,26?,27?,28?,29?/m1/s1.

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

N-(2-methylphenyl)-2-[3-[(1R,9S,11S)-6,13,15-trioxo-14-phenyl-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 623.76 g/mol, XLogP of 5.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methylphenyl)-2-[3-[(1R,9S,11S)-6,13,15-trioxo-14-phenyl-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 43851295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).