4-[(9S)-9-[4-[(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]butanoic acid

C30H27ClN2O6S2 — CID 19252040

About 4-[(9S)-9-[4-[(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]butanoic acid

4-[(9S)-9-[4-[(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]butanoic acid (PubChem CID 19252040) has the molecular formula C30H27ClN2O6S2 and a molecular weight of 611.14 g/mol. Its IUPAC name is 4-[(9S)-9-[4-[(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]butanoic acid.

Molecular Properties

• Compound Name: 4-[(9S)-9-[4-[(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]butanoic acid
• PubChem CID: 19252040
• Molecular Formula: C30H27ClN2O6S2
• Molecular Weight: 611.14 g/mol
• Exact Mass: 610.10
• IUPAC Name: 4-[(9S)-9-[4-[(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]butanoic acid
• SMILES: O=C(O)CCCN1C(=O)C2C3CC(C2C1=O)C1C(c2ccc(OCc4cccc(Cl)c4)cc2)c2sc(=O)[nH]c2SC31
• InChI: InChI=1S/C30H27ClN2O6S2/c31-16-4-1-3-14(11-16)13-39-17-8-6-15(7-9-17)21-22-18-12-19(25(22)40-27-26(21)41-30(38)32-27)24-23(18)28(36)33(29(24)37)10-2-5-20(34)35/h1,3-4,6-9,11,18-19,21-25H,2,5,10,12-13H2,(H,32,38)(H,34,35)
• InChIKey: PUNCKGIPWJIJLP-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 116.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.14
LogP ≤ 5	5.01
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 4-[(9S)-9-[4-[(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]butanoic acid?

The IUPAC name of 4-[(9S)-9-[4-[(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]butanoic acid (CID 19252040) is 4-[(9S)-9-[4-[(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]butanoic acid.

What is the SMILES notation for 4-[(9S)-9-[4-[(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]butanoic acid?

The canonical SMILES for 4-[(9S)-9-[4-[(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]butanoic acid is O=C(O)CCCN1C(=O)C2C3CC(C2C1=O)C1C(c2ccc(OCc4cccc(Cl)c4)cc2)c2sc(=O)[nH]c2SC31.

What is the InChIKey of 4-[(9S)-9-[4-[(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]butanoic acid?

The InChIKey is PUNCKGIPWJIJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN2O6S2/c31-16-4-1-3-14(11-16)13-39-17-8-6-15(7-9-17)21-22-18-12-19(25(22)40-27-26(21)41-30(38)32-27)24-23(18)28(36)33(29(24)37)10-2-5-20(34)35/h1,3-4,6-9,11,18-19,21-25H,2,5,10,12-13H2,(H,32,38)(H,34,35).

What are the key properties of 4-[(9S)-9-[4-[(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]butanoic acid?

4-[(9S)-9-[4-[(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]butanoic acid has a molecular weight of 611.14 g/mol, XLogP of 5.01, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(9S)-9-[4-[(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]butanoic acid is sourced from PubChem (CID 19252040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).