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-[[(3R)-5-nitro-3-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[6-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]benzamide

C51H57N9O9S — CID 174234604

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-[[(3R)-5-nitro-3-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]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-[[(3R)-5-nitro-3-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[6-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]benzamide (PubChem CID 174234604) has the molecular formula C51H57N9O9S and a molecular weight of 972.14 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-[[(3R)-5-nitro-3-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]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-[[(3R)-5-nitro-3-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[6-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]benzamide
• PubChem CID: 174234604
• Molecular Formula: C51H57N9O9S
• Molecular Weight: 972.14 g/mol
• Exact Mass: 971.40
• 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-[[(3R)-5-nitro-3-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]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)c3cc4c(c([N+](=O)[O-])c3)N[C@H](CN3C[C@@H]5C[C@H]3CO5)CO4)c(N3c4cc5cc[nH]c5nc4O[C@H]4COC[C@@H]43)c1)C2
• InChI: InChI=1S/C51H57N9O9S/c1-29(2)37-6-3-4-7-38(37)40-8-5-13-58(40)34-19-51(20-34)27-57(28-51)32-9-10-39(41(16-32)59-43-14-30-11-12-52-48(30)54-50(43)69-46-26-66-25-44(46)59)49(61)55-70(64,65)36-17-42(60(62)63)47-45(18-36)68-23-31(53-47)21-56-22-35-15-33(56)24-67-35/h3-4,6-7,9-12,14,16-18,29,31,33-35,40,44,46,53H,5,8,13,15,19-28H2,1-2H3,(H,52,54)(H,55,61)/t31-,33+,35+,40+,44+,46+/m1/s1
• InChIKey: HBNFEUKYCSEODT-WVRQDILZSA-N
• XLogP: 6.46
• TPSA: 196.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	972.14
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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-[[(3R)-5-nitro-3-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]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-[[(3R)-5-nitro-3-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[6-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]benzamide (CID 174234604) 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-[[(3R)-5-nitro-3-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]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-[[(3R)-5-nitro-3-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]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-[[(3R)-5-nitro-3-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]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)c3cc4c(c([N+](=O)[O-])c3)N[C@H](CN3C[C@@H]5C[C@H]3CO5)CO4)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-[[(3R)-5-nitro-3-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[6-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]benzamide?

The InChIKey is HBNFEUKYCSEODT-WVRQDILZSA-N. The full InChI is InChI=1S/C51H57N9O9S/c1-29(2)37-6-3-4-7-38(37)40-8-5-13-58(40)34-19-51(20-34)27-57(28-51)32-9-10-39(41(16-32)59-43-14-30-11-12-52-48(30)54-50(43)69-46-26-66-25-44(46)59)49(61)55-70(64,65)36-17-42(60(62)63)47-45(18-36)68-23-31(53-47)21-56-22-35-15-33(56)24-67-35/h3-4,6-7,9-12,14,16-18,29,31,33-35,40,44,46,53H,5,8,13,15,19-28H2,1-2H3,(H,52,54)(H,55,61)/t31-,33+,35+,40+,44+,46+/m1/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-[[(3R)-5-nitro-3-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]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-[[(3R)-5-nitro-3-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]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 972.14 g/mol, XLogP of 6.46, 11 rotatable bonds, 3 hydrogen bond donors, and 15 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-[[(3R)-5-nitro-3-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]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 174234604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).