6-[(9S)-9-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]-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]hexanoic acid

C32H30ClN3O8S2 — CID 19252092

About 6-[(9S)-9-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]-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]hexanoic acid

6-[(9S)-9-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]-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]hexanoic acid (PubChem CID 19252092) has the molecular formula C32H30ClN3O8S2 and a molecular weight of 684.19 g/mol. Its IUPAC name is 6-[(9S)-9-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]-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]hexanoic acid.

Molecular Properties

• Compound Name: 6-[(9S)-9-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]-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]hexanoic acid
• PubChem CID: 19252092
• Molecular Formula: C32H30ClN3O8S2
• Molecular Weight: 684.19 g/mol
• Exact Mass: 683.12
• IUPAC Name: 6-[(9S)-9-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]-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]hexanoic acid
• SMILES: O=C(O)CCCCCN1C(=O)C2C3CC(C2C1=O)C1C(c2cc([N+](=O)[O-])ccc2OCc2cccc(Cl)c2)c2sc(=O)[nH]c2SC31
• InChI: InChI=1S/C32H30ClN3O8S2/c33-16-6-4-5-15(11-16)14-44-21-9-8-17(36(42)43)12-18(21)23-24-19-13-20(27(24)45-29-28(23)46-32(41)34-29)26-25(19)30(39)35(31(26)40)10-3-1-2-7-22(37)38/h4-6,8-9,11-12,19-20,23-27H,1-3,7,10,13-14H2,(H,34,41)(H,37,38)
• InChIKey: GTHVWVGNWWTCOM-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 159.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.19
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(9S)-9-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]-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]hexanoic acid?

The IUPAC name of 6-[(9S)-9-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]-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]hexanoic acid (CID 19252092) is 6-[(9S)-9-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]-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]hexanoic acid.

What is the SMILES notation for 6-[(9S)-9-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]-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]hexanoic acid?

The canonical SMILES for 6-[(9S)-9-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]-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]hexanoic acid is O=C(O)CCCCCN1C(=O)C2C3CC(C2C1=O)C1C(c2cc([N+](=O)[O-])ccc2OCc2cccc(Cl)c2)c2sc(=O)[nH]c2SC31.

What is the InChIKey of 6-[(9S)-9-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]-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]hexanoic acid?

The InChIKey is GTHVWVGNWWTCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClN3O8S2/c33-16-6-4-5-15(11-16)14-44-21-9-8-17(36(42)43)12-18(21)23-24-19-13-20(27(24)45-29-28(23)46-32(41)34-29)26-25(19)30(39)35(31(26)40)10-3-1-2-7-22(37)38/h4-6,8-9,11-12,19-20,23-27H,1-3,7,10,13-14H2,(H,34,41)(H,37,38).

What are the key properties of 6-[(9S)-9-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]-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]hexanoic acid?

6-[(9S)-9-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]-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]hexanoic acid has a molecular weight of 684.19 g/mol, XLogP of 5.70, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(9S)-9-[2-[(3-chlorophenyl)methoxy]-5-nitrophenyl]-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]hexanoic acid is sourced from PubChem (CID 19252092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).