2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[6-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]benzamide

C49H56N8O8S — CID 156539052

About 2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[6-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]benzamide

2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[6-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]benzamide (PubChem CID 156539052) has the molecular formula C49H56N8O8S and a molecular weight of 917.10 g/mol. Its IUPAC name is 2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[6-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[6-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]benzamide
• PubChem CID: 156539052
• Molecular Formula: C49H56N8O8S
• Molecular Weight: 917.10 g/mol
• Exact Mass: 916.39
• IUPAC Name: 2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[6-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]benzamide
• SMILES: CC(C)c1ccccc1[C@@H]1CCCN1C1CC2(C1)CN(c1ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c([N+](=O)[O-])c3)c(N3c4cc5cc[nH]c5nc4O[C@H]4COC[C@@H]43)c1)C2
• InChI: InChI=1S/C49H56N8O8S/c1-30(2)36-6-3-4-7-37(36)40-8-5-17-55(40)34-23-49(24-34)28-54(29-49)33-9-11-38(41(21-33)56-43-20-32-13-16-50-46(32)52-48(43)65-45-27-64-26-44(45)56)47(58)53-66(61,62)35-10-12-39(42(22-35)57(59)60)51-25-31-14-18-63-19-15-31/h3-4,6-7,9-13,16,20-22,30-31,34,40,44-45,51H,5,8,14-15,17-19,23-29H2,1-2H3,(H,50,52)(H,53,58)/t40-,44-,45-/m0/s1
• InChIKey: WHRVTBWEQJJCLS-REVWPIDQSA-N
• XLogP: 7.66
• TPSA: 184.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	917.10
LogP ≤ 5	7.66
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-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[6-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]benzamide?

The IUPAC name of 2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[6-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]benzamide (CID 156539052) is 2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[6-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]benzamide.

What is the SMILES notation for 2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[6-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]benzamide?

The canonical SMILES for 2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[6-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]benzamide is CC(C)c1ccccc1[C@@H]1CCCN1C1CC2(C1)CN(c1ccc(C(=O)NS(=O)(=O)c3ccc(NCC4CCOCC4)c([N+](=O)[O-])c3)c(N3c4cc5cc[nH]c5nc4O[C@H]4COC[C@@H]43)c1)C2.

What is the InChIKey of 2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[6-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]benzamide?

The InChIKey is WHRVTBWEQJJCLS-REVWPIDQSA-N. The full InChI is InChI=1S/C49H56N8O8S/c1-30(2)36-6-3-4-7-37(36)40-8-5-17-55(40)34-23-49(24-34)28-54(29-49)33-9-11-38(41(21-33)56-43-20-32-13-16-50-46(32)52-48(43)65-45-27-64-26-44(45)56)47(58)53-66(61,62)35-10-12-39(42(22-35)57(59)60)51-25-31-14-18-63-19-15-31/h3-4,6-7,9-13,16,20-22,30-31,34,40,44-45,51H,5,8,14-15,17-19,23-29H2,1-2H3,(H,50,52)(H,53,58)/t40-,44-,45-/m0/s1.

What are the key properties of 2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[6-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]benzamide?

2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[6-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]benzamide has a molecular weight of 917.10 g/mol, XLogP of 7.66, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(11S,15R)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[6-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]benzamide is sourced from PubChem (CID 156539052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).