2-[(9S)-9-[5-bromo-2-[2-(4-methylanilino)-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]propanoic acid

C31H28BrN3O7S2 — CID 19255428

About 2-[(9S)-9-[5-bromo-2-[2-(4-methylanilino)-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]propanoic acid

2-[(9S)-9-[5-bromo-2-[2-(4-methylanilino)-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]propanoic acid (PubChem CID 19255428) has the molecular formula C31H28BrN3O7S2 and a molecular weight of 698.62 g/mol. Its IUPAC name is 2-[(9S)-9-[5-bromo-2-[2-(4-methylanilino)-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]propanoic acid.

Molecular Properties

• Compound Name: 2-[(9S)-9-[5-bromo-2-[2-(4-methylanilino)-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]propanoic acid
• PubChem CID: 19255428
• Molecular Formula: C31H28BrN3O7S2
• Molecular Weight: 698.62 g/mol
• Exact Mass: 697.06
• IUPAC Name: 2-[(9S)-9-[5-bromo-2-[2-(4-methylanilino)-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]propanoic acid
• SMILES: Cc1ccc(NC(=O)COc2ccc(Br)cc2C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(C(C)C(=O)O)C(=O)C45)C23)cc1
• InChI: InChI=1S/C31H28BrN3O7S2/c1-12-3-6-15(7-4-12)33-20(36)11-42-19-8-5-14(32)9-16(19)21-22-17-10-18(25(22)43-27-26(21)44-31(41)34-27)24-23(17)28(37)35(29(24)38)13(2)30(39)40/h3-9,13,17-18,21-25H,10-11H2,1-2H3,(H,33,36)(H,34,41)(H,39,40)
• InChIKey: PVQQFBTYFVTANQ-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 145.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	698.62
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-bromo-2-[2-(4-methylanilino)-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]propanoic acid?

The IUPAC name of 2-[(9S)-9-[5-bromo-2-[2-(4-methylanilino)-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]propanoic acid (CID 19255428) is 2-[(9S)-9-[5-bromo-2-[2-(4-methylanilino)-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]propanoic acid.

What is the SMILES notation for 2-[(9S)-9-[5-bromo-2-[2-(4-methylanilino)-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]propanoic acid?

The canonical SMILES for 2-[(9S)-9-[5-bromo-2-[2-(4-methylanilino)-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]propanoic acid is Cc1ccc(NC(=O)COc2ccc(Br)cc2C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(C(C)C(=O)O)C(=O)C45)C23)cc1.

What is the InChIKey of 2-[(9S)-9-[5-bromo-2-[2-(4-methylanilino)-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]propanoic acid?

The InChIKey is PVQQFBTYFVTANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28BrN3O7S2/c1-12-3-6-15(7-4-12)33-20(36)11-42-19-8-5-14(32)9-16(19)21-22-17-10-18(25(22)43-27-26(21)44-31(41)34-27)24-23(17)28(37)35(29(24)38)13(2)30(39)40/h3-9,13,17-18,21-25H,10-11H2,1-2H3,(H,33,36)(H,34,41)(H,39,40).

What are the key properties of 2-[(9S)-9-[5-bromo-2-[2-(4-methylanilino)-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]propanoic acid?

2-[(9S)-9-[5-bromo-2-[2-(4-methylanilino)-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]propanoic acid has a molecular weight of 698.62 g/mol, XLogP of 4.47, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(9S)-9-[5-bromo-2-[2-(4-methylanilino)-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]propanoic acid is sourced from PubChem (CID 19255428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).