2-[(9S)-9-[5-chloro-2-[2-(naphthalen-2-ylamino)-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

C33H26ClN3O7S2 — CID 19255298

About 2-[(9S)-9-[5-chloro-2-[2-(naphthalen-2-ylamino)-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-[5-chloro-2-[2-(naphthalen-2-ylamino)-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 19255298) has the molecular formula C33H26ClN3O7S2 and a molecular weight of 676.17 g/mol. Its IUPAC name is 2-[(9S)-9-[5-chloro-2-[2-(naphthalen-2-ylamino)-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-[5-chloro-2-[2-(naphthalen-2-ylamino)-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: 19255298
• Molecular Formula: C33H26ClN3O7S2
• Molecular Weight: 676.17 g/mol
• Exact Mass: 675.09
• IUPAC Name: 2-[(9S)-9-[5-chloro-2-[2-(naphthalen-2-ylamino)-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: O=C(O)CN1C(=O)C2C3CC(C2C1=O)C1C(c2cc(Cl)ccc2OCC(=O)Nc2ccc4ccccc4c2)c2sc(=O)[nH]c2SC31
• InChI: InChI=1S/C33H26ClN3O7S2/c34-16-6-8-21(44-13-22(38)35-17-7-5-14-3-1-2-4-15(14)9-17)18(10-16)24-25-19-11-20(28(25)45-30-29(24)46-33(43)36-30)27-26(19)31(41)37(32(27)42)12-23(39)40/h1-10,19-20,24-28H,11-13H2,(H,35,38)(H,36,43)(H,39,40)
• InChIKey: UGSZGQYIXWIOEO-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 145.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	676.17
LogP ≤ 5	4.82
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-chloro-2-[2-(naphthalen-2-ylamino)-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-[5-chloro-2-[2-(naphthalen-2-ylamino)-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 19255298) is 2-[(9S)-9-[5-chloro-2-[2-(naphthalen-2-ylamino)-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-[5-chloro-2-[2-(naphthalen-2-ylamino)-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-[5-chloro-2-[2-(naphthalen-2-ylamino)-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 O=C(O)CN1C(=O)C2C3CC(C2C1=O)C1C(c2cc(Cl)ccc2OCC(=O)Nc2ccc4ccccc4c2)c2sc(=O)[nH]c2SC31.

What is the InChIKey of 2-[(9S)-9-[5-chloro-2-[2-(naphthalen-2-ylamino)-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 UGSZGQYIXWIOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26ClN3O7S2/c34-16-6-8-21(44-13-22(38)35-17-7-5-14-3-1-2-4-15(14)9-17)18(10-16)24-25-19-11-20(28(25)45-30-29(24)46-33(43)36-30)27-26(19)31(41)37(32(27)42)12-23(39)40/h1-10,19-20,24-28H,11-13H2,(H,35,38)(H,36,43)(H,39,40).

What are the key properties of 2-[(9S)-9-[5-chloro-2-[2-(naphthalen-2-ylamino)-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-[5-chloro-2-[2-(naphthalen-2-ylamino)-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 676.17 g/mol, XLogP of 4.82, 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-chloro-2-[2-(naphthalen-2-ylamino)-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 19255298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).