2-[(3R,7S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[4-[(4-methoxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide

C55H68N8O8S — CID 175757140

About 2-[(3R,7S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[4-[(4-methoxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide

2-[(3R,7S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[4-[(4-methoxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide (PubChem CID 175757140) has the molecular formula C55H68N8O8S and a molecular weight of 1001.26 g/mol. Its IUPAC name is 2-[(3R,7S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[4-[(4-methoxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide.

Molecular Properties

• Compound Name: 2-[(3R,7S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[4-[(4-methoxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
• PubChem CID: 175757140
• Molecular Formula: C55H68N8O8S
• Molecular Weight: 1001.26 g/mol
• Exact Mass: 1000.49
• IUPAC Name: 2-[(3R,7S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[4-[(4-methoxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
• SMILES: COC1(C)CCC(CNc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCC5(CC4)CC(N4CCC[C@H]4c4ccccc4C(C)C)C5)cc3N3C[C@H]4COC[C@@H]4Oc4nc5[nH]ccc5cc43)cc2[N+](=O)[O-])CC1
• InChI: InChI=1S/C55H68N8O8S/c1-35(2)42-8-5-6-9-43(42)46-10-7-23-61(46)40-29-55(30-40)20-24-60(25-21-55)39-11-13-44(47(27-39)62-32-38-33-70-34-50(38)71-53-49(62)26-37-17-22-56-51(37)58-53)52(64)59-72(67,68)41-12-14-45(48(28-41)63(65)66)57-31-36-15-18-54(3,69-4)19-16-36/h5-6,8-9,11-14,17,22,26-28,35-36,38,40,46,50,57H,7,10,15-16,18-21,23-25,29-34H2,1-4H3,(H,56,58)(H,59,64)/t36?,38-,46-,50-,54?/m0/s1
• InChIKey: PFMBGDSEFDSJLN-YEAMFRLNSA-N
• XLogP: 9.85
• TPSA: 184.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1001.26
LogP ≤ 5	9.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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 2-[(3R,7S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[4-[(4-methoxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

The IUPAC name of 2-[(3R,7S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[4-[(4-methoxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide (CID 175757140) is 2-[(3R,7S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[4-[(4-methoxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide.

What is the SMILES notation for 2-[(3R,7S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[4-[(4-methoxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

The canonical SMILES for 2-[(3R,7S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[4-[(4-methoxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide is COC1(C)CCC(CNc2ccc(S(=O)(=O)NC(=O)c3ccc(N4CCC5(CC4)CC(N4CCC[C@H]4c4ccccc4C(C)C)C5)cc3N3C[C@H]4COC[C@@H]4Oc4nc5[nH]ccc5cc43)cc2[N+](=O)[O-])CC1.

What is the InChIKey of 2-[(3R,7S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[4-[(4-methoxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

The InChIKey is PFMBGDSEFDSJLN-YEAMFRLNSA-N. The full InChI is InChI=1S/C55H68N8O8S/c1-35(2)42-8-5-6-9-43(42)46-10-7-23-61(46)40-29-55(30-40)20-24-60(25-21-55)39-11-13-44(47(27-39)62-32-38-33-70-34-50(38)71-53-49(62)26-37-17-22-56-51(37)58-53)52(64)59-72(67,68)41-12-14-45(48(28-41)63(65)66)57-31-36-15-18-54(3,69-4)19-16-36/h5-6,8-9,11-14,17,22,26-28,35-36,38,40,46,50,57H,7,10,15-16,18-21,23-25,29-34H2,1-4H3,(H,56,58)(H,59,64)/t36?,38-,46-,50-,54?/m0/s1.

What are the key properties of 2-[(3R,7S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[4-[(4-methoxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

2-[(3R,7S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[4-[(4-methoxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide has a molecular weight of 1001.26 g/mol, XLogP of 9.85, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,7S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,7.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[4-[(4-methoxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide is sourced from PubChem (CID 175757140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).