2-[(9S)-9-[4-[2-(4-methoxyanilino)-2-oxoethoxy]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

C30H27N3O8S2 — CID 19255201

About 2-[(9S)-9-[4-[2-(4-methoxyanilino)-2-oxoethoxy]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-[4-[2-(4-methoxyanilino)-2-oxoethoxy]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 19255201) has the molecular formula C30H27N3O8S2 and a molecular weight of 621.69 g/mol. Its IUPAC name is 2-[(9S)-9-[4-[2-(4-methoxyanilino)-2-oxoethoxy]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-[4-[2-(4-methoxyanilino)-2-oxoethoxy]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: 19255201
• Molecular Formula: C30H27N3O8S2
• Molecular Weight: 621.69 g/mol
• Exact Mass: 621.12
• IUPAC Name: 2-[(9S)-9-[4-[2-(4-methoxyanilino)-2-oxoethoxy]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: COc1ccc(NC(=O)COc2ccc(C3c4sc(=O)[nH]c4SC4C5CC(C6C(=O)N(CC(=O)O)C(=O)C56)C34)cc2)cc1
• InChI: InChI=1S/C30H27N3O8S2/c1-40-15-8-4-14(5-9-15)31-19(34)12-41-16-6-2-13(3-7-16)21-22-17-10-18(25(22)42-27-26(21)43-30(39)32-27)24-23(17)28(37)33(29(24)38)11-20(35)36/h2-9,17-18,21-25H,10-12H2,1H3,(H,31,34)(H,32,39)(H,35,36)
• InChIKey: IYEZHTLRUZAZHQ-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 155.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.69
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[4-[2-(4-methoxyanilino)-2-oxoethoxy]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-[4-[2-(4-methoxyanilino)-2-oxoethoxy]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 19255201) is 2-[(9S)-9-[4-[2-(4-methoxyanilino)-2-oxoethoxy]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-[4-[2-(4-methoxyanilino)-2-oxoethoxy]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-[4-[2-(4-methoxyanilino)-2-oxoethoxy]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 COc1ccc(NC(=O)COc2ccc(C3c4sc(=O)[nH]c4SC4C5CC(C6C(=O)N(CC(=O)O)C(=O)C56)C34)cc2)cc1.

What is the InChIKey of 2-[(9S)-9-[4-[2-(4-methoxyanilino)-2-oxoethoxy]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 IYEZHTLRUZAZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O8S2/c1-40-15-8-4-14(5-9-15)31-19(34)12-41-16-6-2-13(3-7-16)21-22-17-10-18(25(22)42-27-26(21)43-30(39)32-27)24-23(17)28(37)33(29(24)38)11-20(35)36/h2-9,17-18,21-25H,10-12H2,1H3,(H,31,34)(H,32,39)(H,35,36).

What are the key properties of 2-[(9S)-9-[4-[2-(4-methoxyanilino)-2-oxoethoxy]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-[4-[2-(4-methoxyanilino)-2-oxoethoxy]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 621.69 g/mol, XLogP of 3.02, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(9S)-9-[4-[2-(4-methoxyanilino)-2-oxoethoxy]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 19255201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).