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]-4-[6-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-3-[[(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]benzamide

C49H53N9O9S — CID 171586920

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]-4-[6-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-3-[[(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]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]-4-[6-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-3-[[(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]benzamide (PubChem CID 171586920) has the molecular formula C49H53N9O9S and a molecular weight of 944.08 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]-4-[6-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-3-[[(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]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]-4-[6-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-3-[[(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]benzamide
• PubChem CID: 171586920
• Molecular Formula: C49H53N9O9S
• Molecular Weight: 944.08 g/mol
• Exact Mass: 943.37
• 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]-4-[6-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-3-[[(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]benzamide
• SMILES: Cc1ccccc1[C@@H]1CCCN1C1CC2(C1)CN(c1ccc(C(N)=O)c(N3c4cc5cc[nH]c5nc4O[C@H]4COC[C@@H]43)c1S(=O)(=O)c1cc3c(c([N+](=O)[O-])c1)N[C@H](CN1C[C@@H]4C[C@H]1CO4)CO3)C2
• InChI: InChI=1S/C49H53N9O9S/c1-27-5-2-3-6-34(27)36-7-4-12-56(36)31-17-49(18-31)25-55(26-49)37-9-8-35(46(50)59)44(57-39-13-28-10-11-51-47(28)53-48(39)67-42-24-64-23-40(42)57)45(37)68(62,63)33-15-38(58(60)61)43-41(16-33)66-21-29(52-43)19-54-20-32-14-30(54)22-65-32/h2-3,5-6,8-11,13,15-16,29-32,36,40,42,52H,4,7,12,14,17-26H2,1H3,(H2,50,59)(H,51,53)/t29-,30+,32+,36+,40+,42+/m1/s1
• InChIKey: WSUJYPRZQQQYJF-HRLBOAFUSA-N
• XLogP: 5.46
• TPSA: 210.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	944.08
LogP ≤ 5	5.46
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]-4-[6-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-3-[[(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]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]-4-[6-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-3-[[(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]benzamide (CID 171586920) 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]-4-[6-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-3-[[(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]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]-4-[6-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-3-[[(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]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]-4-[6-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-3-[[(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]benzamide is Cc1ccccc1[C@@H]1CCCN1C1CC2(C1)CN(c1ccc(C(N)=O)c(N3c4cc5cc[nH]c5nc4O[C@H]4COC[C@@H]43)c1S(=O)(=O)c1cc3c(c([N+](=O)[O-])c1)N[C@H](CN1C[C@@H]4C[C@H]1CO4)CO3)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]-4-[6-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-3-[[(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]benzamide?

The InChIKey is WSUJYPRZQQQYJF-HRLBOAFUSA-N. The full InChI is InChI=1S/C49H53N9O9S/c1-27-5-2-3-6-34(27)36-7-4-12-56(36)31-17-49(18-31)25-55(26-49)37-9-8-35(46(50)59)44(57-39-13-28-10-11-51-47(28)53-48(39)67-42-24-64-23-40(42)57)45(37)68(62,63)33-15-38(58(60)61)43-41(16-33)66-21-29(52-43)19-54-20-32-14-30(54)22-65-32/h2-3,5-6,8-11,13,15-16,29-32,36,40,42,52H,4,7,12,14,17-26H2,1H3,(H2,50,59)(H,51,53)/t29-,30+,32+,36+,40+,42+/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]-4-[6-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-3-[[(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]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]-4-[6-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-3-[[(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]benzamide has a molecular weight of 944.08 g/mol, XLogP of 5.46, 10 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]-4-[6-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-2-azaspiro[3.3]heptan-2-yl]-3-[[(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]benzamide is sourced from PubChem (CID 171586920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).