2-[(3R,8S)-2,6-dioxa-10,16,18-triazatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),12,14,17-tetraen-10-yl]-3-[[(3S)-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

C55H65N9O9S — CID 171586700

About 2-[(3R,8S)-2,6-dioxa-10,16,18-triazatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),12,14,17-tetraen-10-yl]-3-[[(3S)-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-[(3R,8S)-2,6-dioxa-10,16,18-triazatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),12,14,17-tetraen-10-yl]-3-[[(3S)-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 171586700) has the molecular formula C55H65N9O9S and a molecular weight of 1028.25 g/mol. Its IUPAC name is 2-[(3R,8S)-2,6-dioxa-10,16,18-triazatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),12,14,17-tetraen-10-yl]-3-[[(3S)-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-[(3R,8S)-2,6-dioxa-10,16,18-triazatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),12,14,17-tetraen-10-yl]-3-[[(3S)-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: 171586700
• Molecular Formula: C55H65N9O9S
• Molecular Weight: 1028.25 g/mol
• Exact Mass: 1027.46
• IUPAC Name: 2-[(3R,8S)-2,6-dioxa-10,16,18-triazatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),12,14,17-tetraen-10-yl]-3-[[(3S)-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(N4C[C@H]5COCC[C@H]5Oc5nc6[nH]ccc6cc54)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/C55H65N9O9S/c1-32(2)40-6-3-4-7-41(40)43-8-5-16-62(43)37-24-55(25-37)13-17-60(18-14-55)44-10-9-42(52(56)65)50(63-26-34-29-70-19-12-47(34)73-54-46(63)20-33-11-15-57-53(33)59-54)51(44)74(68,69)39-22-45(64(66)67)49-48(23-39)72-30-35(58-49)27-61-28-38-21-36(61)31-71-38/h3-4,6-7,9-11,15,20,22-23,32,34-38,43,47,58H,5,8,12-14,16-19,21,24-31H2,1-2H3,(H2,56,65)(H,57,59)/t34-,35-,36+,38+,43-,47+/m0/s1
• InChIKey: FPRNNOSUXOMMBB-UJLIYTOOSA-N
• XLogP: 7.69
• TPSA: 210.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1028.25
LogP ≤ 5	7.69
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-[(3R,8S)-2,6-dioxa-10,16,18-triazatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),12,14,17-tetraen-10-yl]-3-[[(3S)-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-[(3R,8S)-2,6-dioxa-10,16,18-triazatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),12,14,17-tetraen-10-yl]-3-[[(3S)-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 171586700) is 2-[(3R,8S)-2,6-dioxa-10,16,18-triazatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),12,14,17-tetraen-10-yl]-3-[[(3S)-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-[(3R,8S)-2,6-dioxa-10,16,18-triazatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),12,14,17-tetraen-10-yl]-3-[[(3S)-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-[(3R,8S)-2,6-dioxa-10,16,18-triazatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),12,14,17-tetraen-10-yl]-3-[[(3S)-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(N4C[C@H]5COCC[C@H]5Oc5nc6[nH]ccc6cc54)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-[(3R,8S)-2,6-dioxa-10,16,18-triazatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),12,14,17-tetraen-10-yl]-3-[[(3S)-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 FPRNNOSUXOMMBB-UJLIYTOOSA-N. The full InChI is InChI=1S/C55H65N9O9S/c1-32(2)40-6-3-4-7-41(40)43-8-5-16-62(43)37-24-55(25-37)13-17-60(18-14-55)44-10-9-42(52(56)65)50(63-26-34-29-70-19-12-47(34)73-54-46(63)20-33-11-15-57-53(33)59-54)51(44)74(68,69)39-22-45(64(66)67)49-48(23-39)72-30-35(58-49)27-61-28-38-21-36(61)31-71-38/h3-4,6-7,9-11,15,20,22-23,32,34-38,43,47,58H,5,8,12-14,16-19,21,24-31H2,1-2H3,(H2,56,65)(H,57,59)/t34-,35-,36+,38+,43-,47+/m0/s1.

What are the key properties of 2-[(3R,8S)-2,6-dioxa-10,16,18-triazatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),12,14,17-tetraen-10-yl]-3-[[(3S)-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-[(3R,8S)-2,6-dioxa-10,16,18-triazatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),12,14,17-tetraen-10-yl]-3-[[(3S)-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 1028.25 g/mol, XLogP of 7.69, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,8S)-2,6-dioxa-10,16,18-triazatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),12,14,17-tetraen-10-yl]-3-[[(3S)-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 171586700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).