2-[(11R,15S)-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-[2-[(2S)-2-[2-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide

C49H53F3N8O9S — CID 171586767

About 2-[(11R,15S)-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-[2-[(2S)-2-[2-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide

2-[(11R,15S)-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-[2-[(2S)-2-[2-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide (PubChem CID 171586767) has the molecular formula C49H53F3N8O9S and a molecular weight of 987.07 g/mol. Its IUPAC name is 2-[(11R,15S)-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-[2-[(2S)-2-[2-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide.

Molecular Properties

• Compound Name: 2-[(11R,15S)-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-[2-[(2S)-2-[2-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
• PubChem CID: 171586767
• Molecular Formula: C49H53F3N8O9S
• Molecular Weight: 987.07 g/mol
• Exact Mass: 986.36
• IUPAC Name: 2-[(11R,15S)-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-[2-[(2S)-2-[2-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
• SMILES: O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCC3(CC2)CC(N2CCC[C@H]2c2ccccc2OC(F)(F)F)C3)cc1N1c2cc3cc[nH]c3nc2O[C@@H]2COC[C@H]21
• InChI: InChI=1S/C49H53F3N8O9S/c50-49(51,52)69-43-6-2-1-4-35(43)38-5-3-17-58(38)33-25-48(26-33)14-18-57(19-15-48)32-7-9-36(39(23-32)59-41-22-31-11-16-53-45(31)55-47(41)68-44-29-67-28-42(44)59)46(61)56-70(64,65)34-8-10-37(40(24-34)60(62)63)54-27-30-12-20-66-21-13-30/h1-2,4,6-11,16,22-24,30,33,38,42,44,54H,3,5,12-15,17-21,25-29H2,(H,53,55)(H,56,61)/t38-,42+,44+/m0/s1
• InChIKey: UNLBUEGAEPFWTL-GUXHQRAHSA-N
• XLogP: 8.21
• TPSA: 193.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	987.07
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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-[(11R,15S)-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-[2-[(2S)-2-[2-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

The IUPAC name of 2-[(11R,15S)-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-[2-[(2S)-2-[2-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide (CID 171586767) is 2-[(11R,15S)-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-[2-[(2S)-2-[2-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide.

What is the SMILES notation for 2-[(11R,15S)-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-[2-[(2S)-2-[2-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

The canonical SMILES for 2-[(11R,15S)-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-[2-[(2S)-2-[2-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide is O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCC3(CC2)CC(N2CCC[C@H]2c2ccccc2OC(F)(F)F)C3)cc1N1c2cc3cc[nH]c3nc2O[C@@H]2COC[C@H]21.

What is the InChIKey of 2-[(11R,15S)-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-[2-[(2S)-2-[2-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

The InChIKey is UNLBUEGAEPFWTL-GUXHQRAHSA-N. The full InChI is InChI=1S/C49H53F3N8O9S/c50-49(51,52)69-43-6-2-1-4-35(43)38-5-3-17-58(38)33-25-48(26-33)14-18-57(19-15-48)32-7-9-36(39(23-32)59-41-22-31-11-16-53-45(31)55-47(41)68-44-29-67-28-42(44)59)46(61)56-70(64,65)34-8-10-37(40(24-34)60(62)63)54-27-30-12-20-66-21-13-30/h1-2,4,6-11,16,22-24,30,33,38,42,44,54H,3,5,12-15,17-21,25-29H2,(H,53,55)(H,56,61)/t38-,42+,44+/m0/s1.

What are the key properties of 2-[(11R,15S)-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-[2-[(2S)-2-[2-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

2-[(11R,15S)-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-[2-[(2S)-2-[2-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide has a molecular weight of 987.07 g/mol, XLogP of 8.21, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(11R,15S)-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-[2-[(2S)-2-[2-(trifluoromethoxy)phenyl]pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide is sourced from PubChem (CID 171586767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).