2-[(9S)-9-[5-chloro-2-[(4-methylphenyl)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]acetic acid

C29H25ClN2O6S2 — CID 19251868

About 2-[(9S)-9-[5-chloro-2-[(4-methylphenyl)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]acetic acid

2-[(9S)-9-[5-chloro-2-[(4-methylphenyl)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]acetic acid (PubChem CID 19251868) has the molecular formula C29H25ClN2O6S2 and a molecular weight of 597.11 g/mol. Its IUPAC name is 2-[(9S)-9-[5-chloro-2-[(4-methylphenyl)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]acetic acid.

Molecular Properties

• Compound Name: 2-[(9S)-9-[5-chloro-2-[(4-methylphenyl)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]acetic acid
• PubChem CID: 19251868
• Molecular Formula: C29H25ClN2O6S2
• Molecular Weight: 597.11 g/mol
• Exact Mass: 596.08
• IUPAC Name: 2-[(9S)-9-[5-chloro-2-[(4-methylphenyl)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]acetic acid
• SMILES: Cc1ccc(COc2ccc(Cl)cc2C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(CC(=O)O)C(=O)C45)C23)cc1
• InChI: InChI=1S/C29H25ClN2O6S2/c1-12-2-4-13(5-3-12)11-38-18-7-6-14(30)8-15(18)20-21-16-9-17(24(21)39-26-25(20)40-29(37)31-26)23-22(16)27(35)32(28(23)36)10-19(33)34/h2-8,16-17,20-24H,9-11H2,1H3,(H,31,37)(H,33,34)
• InChIKey: LDXOIEBJHFDKMB-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 116.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.11
LogP ≤ 5	4.54
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 2-[(9S)-9-[5-chloro-2-[(4-methylphenyl)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]acetic acid?

The IUPAC name of 2-[(9S)-9-[5-chloro-2-[(4-methylphenyl)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]acetic acid (CID 19251868) is 2-[(9S)-9-[5-chloro-2-[(4-methylphenyl)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]acetic acid.

What is the SMILES notation for 2-[(9S)-9-[5-chloro-2-[(4-methylphenyl)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]acetic acid?

The canonical SMILES for 2-[(9S)-9-[5-chloro-2-[(4-methylphenyl)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]acetic acid is Cc1ccc(COc2ccc(Cl)cc2C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(CC(=O)O)C(=O)C45)C23)cc1.

What is the InChIKey of 2-[(9S)-9-[5-chloro-2-[(4-methylphenyl)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]acetic acid?

The InChIKey is LDXOIEBJHFDKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN2O6S2/c1-12-2-4-13(5-3-12)11-38-18-7-6-14(30)8-15(18)20-21-16-9-17(24(21)39-26-25(20)40-29(37)31-26)23-22(16)27(35)32(28(23)36)10-19(33)34/h2-8,16-17,20-24H,9-11H2,1H3,(H,31,37)(H,33,34).

What are the key properties of 2-[(9S)-9-[5-chloro-2-[(4-methylphenyl)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]acetic acid?

2-[(9S)-9-[5-chloro-2-[(4-methylphenyl)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]acetic acid has a molecular weight of 597.11 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(9S)-9-[5-chloro-2-[(4-methylphenyl)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]acetic acid is sourced from PubChem (CID 19251868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).