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]-3-[[(3R)-5-nitro-3-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide

C53H61N9O9S — CID 171586851

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]-3-[[(3R)-5-nitro-3-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-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]-3-[[(3R)-5-nitro-3-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide (PubChem CID 171586851) has the molecular formula C53H61N9O9S and a molecular weight of 1000.19 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]-3-[[(3R)-5-nitro-3-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]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-[(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]-3-[[(3R)-5-nitro-3-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
• PubChem CID: 171586851
• Molecular Formula: C53H61N9O9S
• Molecular Weight: 1000.19 g/mol
• Exact Mass: 999.43
• 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]-3-[[(3R)-5-nitro-3-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
• SMILES: CC(C)c1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(N)=O)c(N4c5cc6cc[nH]c6nc5O[C@H]5COC[C@@H]54)c3S(=O)(=O)c3cc4c(c([N+](=O)[O-])c3)N[C@H](CN3C[C@H]5C[C@@H]3CO5)CO4)CC2)C1
• InChI: InChI=1S/C53H61N9O9S/c1-30(2)37-6-3-4-7-38(37)40-8-5-15-60(40)34-22-53(23-34)12-16-58(17-13-53)41-10-9-39(50(54)63)48(61-43-18-31-11-14-55-51(31)57-52(43)71-46-29-68-28-44(46)61)49(41)72(66,67)36-20-42(62(64)65)47-45(21-36)70-26-32(56-47)24-59-25-35-19-33(59)27-69-35/h3-4,6-7,9-11,14,18,20-21,30,32-35,40,44,46,56H,5,8,12-13,15-17,19,22-29H2,1-2H3,(H2,54,63)(H,55,57)/t32-,33-,35-,40+,44+,46+/m1/s1
• InChIKey: UEBRTQFQTZNFGO-SRUAHMTKSA-N
• XLogP: 7.06
• TPSA: 210.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1000.19
LogP ≤ 5	7.06
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]-3-[[(3R)-5-nitro-3-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]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-[(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]-3-[[(3R)-5-nitro-3-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide (CID 171586851) 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]-3-[[(3R)-5-nitro-3-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]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-[(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]-3-[[(3R)-5-nitro-3-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]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-[(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]-3-[[(3R)-5-nitro-3-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide is CC(C)c1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(N)=O)c(N4c5cc6cc[nH]c6nc5O[C@H]5COC[C@@H]54)c3S(=O)(=O)c3cc4c(c([N+](=O)[O-])c3)N[C@H](CN3C[C@H]5C[C@@H]3CO5)CO4)CC2)C1.

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]-3-[[(3R)-5-nitro-3-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

The InChIKey is UEBRTQFQTZNFGO-SRUAHMTKSA-N. The full InChI is InChI=1S/C53H61N9O9S/c1-30(2)37-6-3-4-7-38(37)40-8-5-15-60(40)34-22-53(23-34)12-16-58(17-13-53)41-10-9-39(50(54)63)48(61-43-18-31-11-14-55-51(31)57-52(43)71-46-29-68-28-44(46)61)49(41)72(66,67)36-20-42(62(64)65)47-45(21-36)70-26-32(56-47)24-59-25-35-19-33(59)27-69-35/h3-4,6-7,9-11,14,18,20-21,30,32-35,40,44,46,56H,5,8,12-13,15-17,19,22-29H2,1-2H3,(H2,54,63)(H,55,57)/t32-,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]-3-[[(3R)-5-nitro-3-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]sulfonyl]-4-[2-[(2S)-2-(2-propan-2-ylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-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]-3-[[(3R)-5-nitro-3-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]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 1000.19 g/mol, XLogP of 7.06, 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]-3-[[(3R)-5-nitro-3-[[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]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 171586851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).