3-[(9S)-9-[5-chloro-2-[(3-chlorophenyl)methoxy]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]propanoic acid

C29H24Cl2N2O6S2 — CID 19251996

About 3-[(9S)-9-[5-chloro-2-[(3-chlorophenyl)methoxy]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]propanoic acid

3-[(9S)-9-[5-chloro-2-[(3-chlorophenyl)methoxy]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]propanoic acid (PubChem CID 19251996) has the molecular formula C29H24Cl2N2O6S2 and a molecular weight of 631.56 g/mol. Its IUPAC name is 3-[(9S)-9-[5-chloro-2-[(3-chlorophenyl)methoxy]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]propanoic acid.

Molecular Properties

• Compound Name: 3-[(9S)-9-[5-chloro-2-[(3-chlorophenyl)methoxy]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]propanoic acid
• PubChem CID: 19251996
• Molecular Formula: C29H24Cl2N2O6S2
• Molecular Weight: 631.56 g/mol
• Exact Mass: 630.05
• IUPAC Name: 3-[(9S)-9-[5-chloro-2-[(3-chlorophenyl)methoxy]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]propanoic acid
• SMILES: O=C(O)CCN1C(=O)C2C3CC(C2C1=O)C1C(c2cc(Cl)ccc2OCc2cccc(Cl)c2)c2sc(=O)[nH]c2SC31
• InChI: InChI=1S/C29H24Cl2N2O6S2/c30-13-3-1-2-12(8-13)11-39-18-5-4-14(31)9-15(18)20-21-16-10-17(24(21)40-26-25(20)41-29(38)32-26)23-22(16)27(36)33(28(23)37)7-6-19(34)35/h1-5,8-9,16-17,20-24H,6-7,10-11H2,(H,32,38)(H,34,35)
• InChIKey: MPPKVWAQWWZFIH-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 116.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.56
LogP ≤ 5	5.27
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)-9-[5-chloro-2-[(3-chlorophenyl)methoxy]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]propanoic acid?

The IUPAC name of 3-[(9S)-9-[5-chloro-2-[(3-chlorophenyl)methoxy]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]propanoic acid (CID 19251996) is 3-[(9S)-9-[5-chloro-2-[(3-chlorophenyl)methoxy]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]propanoic acid.

What is the SMILES notation for 3-[(9S)-9-[5-chloro-2-[(3-chlorophenyl)methoxy]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]propanoic acid?

The canonical SMILES for 3-[(9S)-9-[5-chloro-2-[(3-chlorophenyl)methoxy]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]propanoic acid is O=C(O)CCN1C(=O)C2C3CC(C2C1=O)C1C(c2cc(Cl)ccc2OCc2cccc(Cl)c2)c2sc(=O)[nH]c2SC31.

What is the InChIKey of 3-[(9S)-9-[5-chloro-2-[(3-chlorophenyl)methoxy]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]propanoic acid?

The InChIKey is MPPKVWAQWWZFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Cl2N2O6S2/c30-13-3-1-2-12(8-13)11-39-18-5-4-14(31)9-15(18)20-21-16-10-17(24(21)40-26-25(20)41-29(38)32-26)23-22(16)27(36)33(28(23)37)7-6-19(34)35/h1-5,8-9,16-17,20-24H,6-7,10-11H2,(H,32,38)(H,34,35).

What are the key properties of 3-[(9S)-9-[5-chloro-2-[(3-chlorophenyl)methoxy]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]propanoic acid?

3-[(9S)-9-[5-chloro-2-[(3-chlorophenyl)methoxy]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]propanoic acid has a molecular weight of 631.56 g/mol, XLogP of 5.27, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(9S)-9-[5-chloro-2-[(3-chlorophenyl)methoxy]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]propanoic acid is sourced from PubChem (CID 19251996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).