3-[(1R,2S,9S,10R,11R,12R,16S)-9-[5-(4-methylphenyl)furan-2-yl]-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]propanoic acid

C27H24N2O6S2 — CID 98156846

About 3-[(1R,2S,9S,10R,11R,12R,16S)-9-[5-(4-methylphenyl)furan-2-yl]-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]propanoic acid

3-[(1R,2S,9S,10R,11R,12R,16S)-9-[5-(4-methylphenyl)furan-2-yl]-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]propanoic acid (PubChem CID 98156846) has the molecular formula C27H24N2O6S2 and a molecular weight of 536.63 g/mol. Its IUPAC name is 3-[(1R,2S,9S,10R,11R,12R,16S)-9-[5-(4-methylphenyl)furan-2-yl]-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]propanoic acid.

Molecular Properties

• Compound Name: 3-[(1R,2S,9S,10R,11R,12R,16S)-9-[5-(4-methylphenyl)furan-2-yl]-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]propanoic acid
• PubChem CID: 98156846
• Molecular Formula: C27H24N2O6S2
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.11
• IUPAC Name: 3-[(1R,2S,9S,10R,11R,12R,16S)-9-[5-(4-methylphenyl)furan-2-yl]-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]propanoic acid
• SMILES: Cc1ccc(-c2ccc([C@H]3c4sc(=O)[nH]c4S[C@H]4[C@@H]5C[C@H]([C@H]6C(=O)N(CCC(=O)O)C(=O)[C@H]56)[C@H]34)o2)cc1
• InChI: InChI=1S/C27H24N2O6S2/c1-11-2-4-12(5-3-11)15-6-7-16(35-15)21-18-13-10-14(22(18)36-24-23(21)37-27(34)28-24)20-19(13)25(32)29(26(20)33)9-8-17(30)31/h2-7,13-14,18-22H,8-10H2,1H3,(H,28,34)(H,30,31)/t13-,14+,18+,19+,20+,21+,22-/m0/s1
• InChIKey: TXDZFIAFLUWLRK-DHIMYPKVSA-N
• XLogP: 3.95
• TPSA: 120.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	3.95
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 3-[(1R,2S,9S,10R,11R,12R,16S)-9-[5-(4-methylphenyl)furan-2-yl]-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]propanoic acid?

The IUPAC name of 3-[(1R,2S,9S,10R,11R,12R,16S)-9-[5-(4-methylphenyl)furan-2-yl]-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]propanoic acid (CID 98156846) is 3-[(1R,2S,9S,10R,11R,12R,16S)-9-[5-(4-methylphenyl)furan-2-yl]-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]propanoic acid.

What is the SMILES notation for 3-[(1R,2S,9S,10R,11R,12R,16S)-9-[5-(4-methylphenyl)furan-2-yl]-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]propanoic acid?

The canonical SMILES for 3-[(1R,2S,9S,10R,11R,12R,16S)-9-[5-(4-methylphenyl)furan-2-yl]-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]propanoic acid is Cc1ccc(-c2ccc([C@H]3c4sc(=O)[nH]c4S[C@H]4[C@@H]5C[C@H]([C@H]6C(=O)N(CCC(=O)O)C(=O)[C@H]56)[C@H]34)o2)cc1.

What is the InChIKey of 3-[(1R,2S,9S,10R,11R,12R,16S)-9-[5-(4-methylphenyl)furan-2-yl]-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]propanoic acid?

The InChIKey is TXDZFIAFLUWLRK-DHIMYPKVSA-N. The full InChI is InChI=1S/C27H24N2O6S2/c1-11-2-4-12(5-3-11)15-6-7-16(35-15)21-18-13-10-14(22(18)36-24-23(21)37-27(34)28-24)20-19(13)25(32)29(26(20)33)9-8-17(30)31/h2-7,13-14,18-22H,8-10H2,1H3,(H,28,34)(H,30,31)/t13-,14+,18+,19+,20+,21+,22-/m0/s1.

What are the key properties of 3-[(1R,2S,9S,10R,11R,12R,16S)-9-[5-(4-methylphenyl)furan-2-yl]-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]propanoic acid?

3-[(1R,2S,9S,10R,11R,12R,16S)-9-[5-(4-methylphenyl)furan-2-yl]-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]propanoic acid has a molecular weight of 536.63 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,2S,9S,10R,11R,12R,16S)-9-[5-(4-methylphenyl)furan-2-yl]-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]propanoic acid is sourced from PubChem (CID 98156846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).