2-[(9S)-9-[2-[(4-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]propanoic acid

C29H24ClN3O8S2 — CID 19251912

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

2-[(9S)-9-[2-[(4-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]propanoic acid (PubChem CID 19251912) has the molecular formula C29H24ClN3O8S2 and a molecular weight of 642.11 g/mol. Its IUPAC name is 2-[(9S)-9-[2-[(4-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]propanoic acid.

Molecular Properties

• Compound Name: 2-[(9S)-9-[2-[(4-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]propanoic acid
• PubChem CID: 19251912
• Molecular Formula: C29H24ClN3O8S2
• Molecular Weight: 642.11 g/mol
• Exact Mass: 641.07
• IUPAC Name: 2-[(9S)-9-[2-[(4-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]propanoic acid
• SMILES: CC(C(=O)O)N1C(=O)C2C3CC(C2C1=O)C1C(c2cc([N+](=O)[O-])ccc2OCc2ccc(Cl)cc2)c2sc(=O)[nH]c2SC31
• InChI: InChI=1S/C29H24ClN3O8S2/c1-11(28(36)37)32-26(34)21-16-9-17(22(21)27(32)35)23-20(16)19(24-25(42-23)31-29(38)43-24)15-8-14(33(39)40)6-7-18(15)41-10-12-2-4-13(30)5-3-12/h2-8,11,16-17,19-23H,9-10H2,1H3,(H,31,38)(H,36,37)
• InChIKey: MCMPDBDTYINGQD-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 159.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.11
LogP ≤ 5	4.52
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': '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 2-[(9S)-9-[2-[(4-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]propanoic acid?

The IUPAC name of 2-[(9S)-9-[2-[(4-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]propanoic acid (CID 19251912) is 2-[(9S)-9-[2-[(4-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]propanoic acid.

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

The canonical SMILES for 2-[(9S)-9-[2-[(4-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]propanoic acid is CC(C(=O)O)N1C(=O)C2C3CC(C2C1=O)C1C(c2cc([N+](=O)[O-])ccc2OCc2ccc(Cl)cc2)c2sc(=O)[nH]c2SC31.

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

The InChIKey is MCMPDBDTYINGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClN3O8S2/c1-11(28(36)37)32-26(34)21-16-9-17(22(21)27(32)35)23-20(16)19(24-25(42-23)31-29(38)43-24)15-8-14(33(39)40)6-7-18(15)41-10-12-2-4-13(30)5-3-12/h2-8,11,16-17,19-23H,9-10H2,1H3,(H,31,38)(H,36,37).

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

2-[(9S)-9-[2-[(4-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]propanoic acid has a molecular weight of 642.11 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(9S)-9-[2-[(4-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]propanoic acid is sourced from PubChem (CID 19251912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).