N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-(2-oxo-7-azaspiro[3.5]nonan-7-yl)-2-[(3R,8S)-15-(2-trimethylsilylethoxymethyl)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]benzamide

C45H57N7O10SSi — CID 168956303

About N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-(2-oxo-7-azaspiro[3.5]nonan-7-yl)-2-[(3R,8S)-15-(2-trimethylsilylethoxymethyl)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]benzamide

N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-(2-oxo-7-azaspiro[3.5]nonan-7-yl)-2-[(3R,8S)-15-(2-trimethylsilylethoxymethyl)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]benzamide (PubChem CID 168956303) has the molecular formula C45H57N7O10SSi and a molecular weight of 916.14 g/mol. Its IUPAC name is N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-(2-oxo-7-azaspiro[3.5]nonan-7-yl)-2-[(3R,8S)-15-(2-trimethylsilylethoxymethyl)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-(2-oxo-7-azaspiro[3.5]nonan-7-yl)-2-[(3R,8S)-15-(2-trimethylsilylethoxymethyl)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]benzamide
• PubChem CID: 168956303
• Molecular Formula: C45H57N7O10SSi
• Molecular Weight: 916.14 g/mol
• Exact Mass: 915.37
• IUPAC Name: N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-(2-oxo-7-azaspiro[3.5]nonan-7-yl)-2-[(3R,8S)-15-(2-trimethylsilylethoxymethyl)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]benzamide
• SMILES: C[Si](C)(C)CCOCn1ccc2cc3c(nc21)O[C@H]1COCC[C@@H]1N3c1cc(N2CCC3(CC2)CC(=O)C3)ccc1C(=O)NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C45H57N7O10SSi/c1-64(2,3)21-20-61-29-50-14-8-31-22-40-44(47-42(31)50)62-41-28-60-19-11-37(41)51(40)38-23-32(49-15-12-45(13-16-49)25-33(53)26-45)4-6-35(38)43(54)48-63(57,58)34-5-7-36(39(24-34)52(55)56)46-27-30-9-17-59-18-10-30/h4-8,14,22-24,30,37,41,46H,9-13,15-21,25-29H2,1-3H3,(H,48,54)/t37-,41-/m0/s1
• InChIKey: IKKXKNCAYXBYQT-IOPIWRGFSA-N
• XLogP: 6.85
• TPSA: 196.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	916.14
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-(2-oxo-7-azaspiro[3.5]nonan-7-yl)-2-[(3R,8S)-15-(2-trimethylsilylethoxymethyl)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]benzamide?

The IUPAC name of N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-(2-oxo-7-azaspiro[3.5]nonan-7-yl)-2-[(3R,8S)-15-(2-trimethylsilylethoxymethyl)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]benzamide (CID 168956303) is N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-(2-oxo-7-azaspiro[3.5]nonan-7-yl)-2-[(3R,8S)-15-(2-trimethylsilylethoxymethyl)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]benzamide.

What is the SMILES notation for N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-(2-oxo-7-azaspiro[3.5]nonan-7-yl)-2-[(3R,8S)-15-(2-trimethylsilylethoxymethyl)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]benzamide?

The canonical SMILES for N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-(2-oxo-7-azaspiro[3.5]nonan-7-yl)-2-[(3R,8S)-15-(2-trimethylsilylethoxymethyl)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]benzamide is C[Si](C)(C)CCOCn1ccc2cc3c(nc21)O[C@H]1COCC[C@@H]1N3c1cc(N2CCC3(CC2)CC(=O)C3)ccc1C(=O)NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1.

What is the InChIKey of N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-(2-oxo-7-azaspiro[3.5]nonan-7-yl)-2-[(3R,8S)-15-(2-trimethylsilylethoxymethyl)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]benzamide?

The InChIKey is IKKXKNCAYXBYQT-IOPIWRGFSA-N. The full InChI is InChI=1S/C45H57N7O10SSi/c1-64(2,3)21-20-61-29-50-14-8-31-22-40-44(47-42(31)50)62-41-28-60-19-11-37(41)51(40)38-23-32(49-15-12-45(13-16-49)25-33(53)26-45)4-6-35(38)43(54)48-63(57,58)34-5-7-36(39(24-34)52(55)56)46-27-30-9-17-59-18-10-30/h4-8,14,22-24,30,37,41,46H,9-13,15-21,25-29H2,1-3H3,(H,48,54)/t37-,41-/m0/s1.

What are the key properties of N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-(2-oxo-7-azaspiro[3.5]nonan-7-yl)-2-[(3R,8S)-15-(2-trimethylsilylethoxymethyl)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]benzamide?

N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-(2-oxo-7-azaspiro[3.5]nonan-7-yl)-2-[(3R,8S)-15-(2-trimethylsilylethoxymethyl)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]benzamide has a molecular weight of 916.14 g/mol, XLogP of 6.85, 14 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-(2-oxo-7-azaspiro[3.5]nonan-7-yl)-2-[(3R,8S)-15-(2-trimethylsilylethoxymethyl)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]benzamide is sourced from PubChem (CID 168956303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).