2-[(9S)-9-[5-bromo-2-[2-(naphthalen-2-ylamino)-2-oxoethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-3-methylbutanoic acid

C36H32BrN3O7S2 — CID 19255946

About 2-[(9S)-9-[5-bromo-2-[2-(naphthalen-2-ylamino)-2-oxoethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-3-methylbutanoic acid

2-[(9S)-9-[5-bromo-2-[2-(naphthalen-2-ylamino)-2-oxoethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-3-methylbutanoic acid (PubChem CID 19255946) has the molecular formula C36H32BrN3O7S2 and a molecular weight of 762.70 g/mol. Its IUPAC name is 2-[(9S)-9-[5-bromo-2-[2-(naphthalen-2-ylamino)-2-oxoethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[(9S)-9-[5-bromo-2-[2-(naphthalen-2-ylamino)-2-oxoethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-3-methylbutanoic acid
• PubChem CID: 19255946
• Molecular Formula: C36H32BrN3O7S2
• Molecular Weight: 762.70 g/mol
• Exact Mass: 761.09
• IUPAC Name: 2-[(9S)-9-[5-bromo-2-[2-(naphthalen-2-ylamino)-2-oxoethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-3-methylbutanoic acid
• SMILES: CC(C)C(C(=O)O)N1C(=O)C2C3CC(C2C1=O)C1C(c2cc(Br)ccc2OCC(=O)Nc2ccc4ccccc4c2)c2sc(=O)[nH]c2SC31
• InChI: InChI=1S/C36H32BrN3O7S2/c1-15(2)29(35(44)45)40-33(42)27-21-13-22(28(27)34(40)43)30-26(21)25(31-32(48-30)39-36(46)49-31)20-12-18(37)8-10-23(20)47-14-24(41)38-19-9-7-16-5-3-4-6-17(16)11-19/h3-12,15,21-22,25-30H,13-14H2,1-2H3,(H,38,41)(H,39,46)(H,44,45)
• InChIKey: PUKHFGKNHLZGQX-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 145.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.70
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 2-[(9S)-9-[5-bromo-2-[2-(naphthalen-2-ylamino)-2-oxoethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-3-methylbutanoic acid?

The IUPAC name of 2-[(9S)-9-[5-bromo-2-[2-(naphthalen-2-ylamino)-2-oxoethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-3-methylbutanoic acid (CID 19255946) is 2-[(9S)-9-[5-bromo-2-[2-(naphthalen-2-ylamino)-2-oxoethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-3-methylbutanoic acid.

What is the SMILES notation for 2-[(9S)-9-[5-bromo-2-[2-(naphthalen-2-ylamino)-2-oxoethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-3-methylbutanoic acid?

The canonical SMILES for 2-[(9S)-9-[5-bromo-2-[2-(naphthalen-2-ylamino)-2-oxoethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-3-methylbutanoic acid is CC(C)C(C(=O)O)N1C(=O)C2C3CC(C2C1=O)C1C(c2cc(Br)ccc2OCC(=O)Nc2ccc4ccccc4c2)c2sc(=O)[nH]c2SC31.

What is the InChIKey of 2-[(9S)-9-[5-bromo-2-[2-(naphthalen-2-ylamino)-2-oxoethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-3-methylbutanoic acid?

The InChIKey is PUKHFGKNHLZGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32BrN3O7S2/c1-15(2)29(35(44)45)40-33(42)27-21-13-22(28(27)34(40)43)30-26(21)25(31-32(48-30)39-36(46)49-31)20-12-18(37)8-10-23(20)47-14-24(41)38-19-9-7-16-5-3-4-6-17(16)11-19/h3-12,15,21-22,25-30H,13-14H2,1-2H3,(H,38,41)(H,39,46)(H,44,45).

What are the key properties of 2-[(9S)-9-[5-bromo-2-[2-(naphthalen-2-ylamino)-2-oxoethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-3-methylbutanoic acid?

2-[(9S)-9-[5-bromo-2-[2-(naphthalen-2-ylamino)-2-oxoethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-3-methylbutanoic acid has a molecular weight of 762.70 g/mol, XLogP of 5.95, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(9S)-9-[5-bromo-2-[2-(naphthalen-2-ylamino)-2-oxoethoxy]phenyl]-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]-3-methylbutanoic acid is sourced from PubChem (CID 19255946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).