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]-3-[[(3R)-5-nitro-3-(propan-2-yloxymethyl)-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

C51H60N8O9S — CID 171586627

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]-3-[[(3R)-5-nitro-3-(propan-2-yloxymethyl)-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-[(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]-3-[[(3R)-5-nitro-3-(propan-2-yloxymethyl)-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 171586627) has the molecular formula C51H60N8O9S and a molecular weight of 961.15 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]-3-[[(3R)-5-nitro-3-(propan-2-yloxymethyl)-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-[(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]-3-[[(3R)-5-nitro-3-(propan-2-yloxymethyl)-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: 171586627
• Molecular Formula: C51H60N8O9S
• Molecular Weight: 961.15 g/mol
• Exact Mass: 960.42
• 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]-3-[[(3R)-5-nitro-3-(propan-2-yloxymethyl)-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)OC[C@@H]1COc2cc(S(=O)(=O)c3c(N4CCC5(CC4)CC(N4CCC[C@H]4c4ccccc4C(C)C)C5)ccc(C(N)=O)c3N3c4cc5cc[nH]c5nc4O[C@@H]4COC[C@H]43)cc([N+](=O)[O-])c2N1
• InChI: InChI=1S/C51H60N8O9S/c1-29(2)35-8-5-6-9-36(35)38-10-7-17-57(38)33-23-51(24-33)14-18-56(19-15-51)39-12-11-37(48(52)60)46(58-41-20-31-13-16-53-49(31)55-50(41)68-44-28-65-27-42(44)58)47(39)69(63,64)34-21-40(59(61)62)45-43(22-34)67-26-32(54-45)25-66-30(3)4/h5-6,8-9,11-13,16,20-22,29-30,32-33,38,42,44,54H,7,10,14-15,17-19,23-28H2,1-4H3,(H2,52,60)(H,53,55)/t32-,38+,42-,44-/m1/s1
• InChIKey: DNTQSINZMZTHJB-FLGZFLEUSA-N
• XLogP: 8.01
• TPSA: 207.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.15
LogP ≤ 5	8.01
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]-3-[[(3R)-5-nitro-3-(propan-2-yloxymethyl)-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-[(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]-3-[[(3R)-5-nitro-3-(propan-2-yloxymethyl)-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 171586627) 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]-3-[[(3R)-5-nitro-3-(propan-2-yloxymethyl)-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-[(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]-3-[[(3R)-5-nitro-3-(propan-2-yloxymethyl)-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-[(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]-3-[[(3R)-5-nitro-3-(propan-2-yloxymethyl)-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)OC[C@@H]1COc2cc(S(=O)(=O)c3c(N4CCC5(CC4)CC(N4CCC[C@H]4c4ccccc4C(C)C)C5)ccc(C(N)=O)c3N3c4cc5cc[nH]c5nc4O[C@@H]4COC[C@H]43)cc([N+](=O)[O-])c2N1.

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]-3-[[(3R)-5-nitro-3-(propan-2-yloxymethyl)-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 DNTQSINZMZTHJB-FLGZFLEUSA-N. The full InChI is InChI=1S/C51H60N8O9S/c1-29(2)35-8-5-6-9-36(35)38-10-7-17-57(38)33-23-51(24-33)14-18-56(19-15-51)39-12-11-37(48(52)60)46(58-41-20-31-13-16-53-49(31)55-50(41)68-44-28-65-27-42(44)58)47(39)69(63,64)34-21-40(59(61)62)45-43(22-34)67-26-32(54-45)25-66-30(3)4/h5-6,8-9,11-13,16,20-22,29-30,32-33,38,42,44,54H,7,10,14-15,17-19,23-28H2,1-4H3,(H2,52,60)(H,53,55)/t32-,38+,42-,44-/m1/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]-3-[[(3R)-5-nitro-3-(propan-2-yloxymethyl)-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-[(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]-3-[[(3R)-5-nitro-3-(propan-2-yloxymethyl)-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 961.15 g/mol, XLogP of 8.01, 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]-3-[[(3R)-5-nitro-3-(propan-2-yloxymethyl)-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 171586627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).