3-[(9S)-6,13,15-trioxo-9-(4-phenylmethoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid

C29H26N2O6S2 — CID 19251977

About 3-[(9S)-6,13,15-trioxo-9-(4-phenylmethoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid

3-[(9S)-6,13,15-trioxo-9-(4-phenylmethoxyphenyl)-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 19251977) has the molecular formula C29H26N2O6S2 and a molecular weight of 562.67 g/mol. Its IUPAC name is 3-[(9S)-6,13,15-trioxo-9-(4-phenylmethoxyphenyl)-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-[(9S)-6,13,15-trioxo-9-(4-phenylmethoxyphenyl)-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: 19251977
• Molecular Formula: C29H26N2O6S2
• Molecular Weight: 562.67 g/mol
• Exact Mass: 562.12
• IUPAC Name: 3-[(9S)-6,13,15-trioxo-9-(4-phenylmethoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid
• SMILES: O=C(O)CCN1C(=O)C2C3CC(C2C1=O)C1C(c2ccc(OCc4ccccc4)cc2)c2sc(=O)[nH]c2SC31
• InChI: InChI=1S/C29H26N2O6S2/c32-19(33)10-11-31-27(34)22-17-12-18(23(22)28(31)35)24-21(17)20(25-26(38-24)30-29(36)39-25)15-6-8-16(9-7-15)37-13-14-4-2-1-3-5-14/h1-9,17-18,20-24H,10-13H2,(H,30,36)(H,32,33)
• InChIKey: LVZAROATEQEAOA-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 116.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.67
LogP ≤ 5	3.96
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-[(9S)-6,13,15-trioxo-9-(4-phenylmethoxyphenyl)-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-[(9S)-6,13,15-trioxo-9-(4-phenylmethoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid (CID 19251977) is 3-[(9S)-6,13,15-trioxo-9-(4-phenylmethoxyphenyl)-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-[(9S)-6,13,15-trioxo-9-(4-phenylmethoxyphenyl)-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-[(9S)-6,13,15-trioxo-9-(4-phenylmethoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid is O=C(O)CCN1C(=O)C2C3CC(C2C1=O)C1C(c2ccc(OCc4ccccc4)cc2)c2sc(=O)[nH]c2SC31.

What is the InChIKey of 3-[(9S)-6,13,15-trioxo-9-(4-phenylmethoxyphenyl)-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 LVZAROATEQEAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O6S2/c32-19(33)10-11-31-27(34)22-17-12-18(23(22)28(31)35)24-21(17)20(25-26(38-24)30-29(36)39-25)15-6-8-16(9-7-15)37-13-14-4-2-1-3-5-14/h1-9,17-18,20-24H,10-13H2,(H,30,36)(H,32,33).

What are the key properties of 3-[(9S)-6,13,15-trioxo-9-(4-phenylmethoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoic acid?

3-[(9S)-6,13,15-trioxo-9-(4-phenylmethoxyphenyl)-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 562.67 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(9S)-6,13,15-trioxo-9-(4-phenylmethoxyphenyl)-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 19251977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).