4-[2-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3S,8R)-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]benzamide

C55H63N9O9S — CID 171586817

About 4-[2-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3S,8R)-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]benzamide

4-[2-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3S,8R)-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]benzamide (PubChem CID 171586817) has the molecular formula C55H63N9O9S and a molecular weight of 1026.23 g/mol. Its IUPAC name is 4-[2-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3S,8R)-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]benzamide.

Molecular Properties

• Compound Name: 4-[2-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3S,8R)-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]benzamide
• PubChem CID: 171586817
• Molecular Formula: C55H63N9O9S
• Molecular Weight: 1026.23 g/mol
• Exact Mass: 1025.45
• IUPAC Name: 4-[2-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3S,8R)-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]benzamide
• SMILES: NC(=O)c1ccc(N2CCC3(CC2)CC(N2CCC[C@H]2c2ccccc2C2CC2)C3)c(S(=O)(=O)c2cc3c(c([N+](=O)[O-])c2)N[C@@H](CN2C[C@H]4C[C@@H]2CO4)CO3)c1N1C[C@@H]2COCC[C@@H]2Oc2nc3[nH]ccc3cc21
• InChI: InChI=1S/C55H63N9O9S/c56-52(65)42-9-10-44(60-17-13-55(14-18-60)24-37(25-55)62-16-3-6-43(62)41-5-2-1-4-40(41)32-7-8-32)51(50(42)63-26-34-29-70-19-12-47(34)73-54-46(63)20-33-11-15-57-53(33)59-54)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/h1-2,4-5,9-11,15,20,22-23,32,34-38,43,47,58H,3,6-8,12-14,16-19,21,24-31H2,(H2,56,65)(H,57,59)/t34-,35+,36-,38-,43+,47+/m1/s1
• InChIKey: ZEBBQUIFLHYUID-HXFSFRFZSA-N
• XLogP: 7.45
• 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	1026.23
LogP ≤ 5	7.45
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 4-[2-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3S,8R)-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]benzamide?

The IUPAC name of 4-[2-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3S,8R)-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]benzamide (CID 171586817) is 4-[2-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3S,8R)-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]benzamide.

What is the SMILES notation for 4-[2-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3S,8R)-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]benzamide?

The canonical SMILES for 4-[2-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3S,8R)-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]benzamide is NC(=O)c1ccc(N2CCC3(CC2)CC(N2CCC[C@H]2c2ccccc2C2CC2)C3)c(S(=O)(=O)c2cc3c(c([N+](=O)[O-])c2)N[C@@H](CN2C[C@H]4C[C@@H]2CO4)CO3)c1N1C[C@@H]2COCC[C@@H]2Oc2nc3[nH]ccc3cc21.

What is the InChIKey of 4-[2-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3S,8R)-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]benzamide?

The InChIKey is ZEBBQUIFLHYUID-HXFSFRFZSA-N. The full InChI is InChI=1S/C55H63N9O9S/c56-52(65)42-9-10-44(60-17-13-55(14-18-60)24-37(25-55)62-16-3-6-43(62)41-5-2-1-4-40(41)32-7-8-32)51(50(42)63-26-34-29-70-19-12-47(34)73-54-46(63)20-33-11-15-57-53(33)59-54)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/h1-2,4-5,9-11,15,20,22-23,32,34-38,43,47,58H,3,6-8,12-14,16-19,21,24-31H2,(H2,56,65)(H,57,59)/t34-,35+,36-,38-,43+,47+/m1/s1.

What are the key properties of 4-[2-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3S,8R)-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]benzamide?

4-[2-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3S,8R)-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]benzamide has a molecular weight of 1026.23 g/mol, XLogP of 7.45, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(2S)-2-(2-cyclopropylphenyl)pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-[(3S,8R)-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]benzamide is sourced from PubChem (CID 171586817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).