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]-N-[[(3S)-5-nitro-3-(pyridin-2-ylmethyl)-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

C53H57N9O8S — CID 164551362

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]-N-[[(3S)-5-nitro-3-(pyridin-2-ylmethyl)-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]-N-[[(3S)-5-nitro-3-(pyridin-2-ylmethyl)-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 164551362) has the molecular formula C53H57N9O8S and a molecular weight of 980.16 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]-N-[[(3S)-5-nitro-3-(pyridin-2-ylmethyl)-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]-N-[[(3S)-5-nitro-3-(pyridin-2-ylmethyl)-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: 164551362
• Molecular Formula: C53H57N9O8S
• Molecular Weight: 980.16 g/mol
• Exact Mass: 979.41
• 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]-N-[[(3S)-5-nitro-3-(pyridin-2-ylmethyl)-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(=O)NS(=O)(=O)c4cc5c(c([N+](=O)[O-])c4)N[C@@H](Cc4ccccn4)CO5)c(N4c5cc6cc[nH]c6nc5O[C@H]5COC[C@@H]54)c3)CC2)C1
• InChI: InChI=1S/C53H57N9O8S/c1-32(2)39-9-3-4-10-40(39)42-11-7-19-60(42)37-27-53(28-37)15-20-59(21-16-53)36-12-13-41(43(24-36)61-45-22-33-14-18-55-50(33)57-52(45)70-48-31-68-30-46(48)61)51(63)58-71(66,67)38-25-44(62(64)65)49-47(26-38)69-29-35(56-49)23-34-8-5-6-17-54-34/h3-6,8-10,12-14,17-18,22,24-26,32,35,37,42,46,48,56H,7,11,15-16,19-21,23,27-31H2,1-2H3,(H,55,57)(H,58,63)/t35-,42-,46-,48-/m0/s1
• InChIKey: MOOBYEWHIWNWTB-QHRDAGLDSA-N
• XLogP: 8.41
• TPSA: 197.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	980.16
LogP ≤ 5	8.41
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-[(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]-N-[[(3S)-5-nitro-3-(pyridin-2-ylmethyl)-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]-N-[[(3S)-5-nitro-3-(pyridin-2-ylmethyl)-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 164551362) 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]-N-[[(3S)-5-nitro-3-(pyridin-2-ylmethyl)-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]-N-[[(3S)-5-nitro-3-(pyridin-2-ylmethyl)-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]-N-[[(3S)-5-nitro-3-(pyridin-2-ylmethyl)-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(=O)NS(=O)(=O)c4cc5c(c([N+](=O)[O-])c4)N[C@@H](Cc4ccccn4)CO5)c(N4c5cc6cc[nH]c6nc5O[C@H]5COC[C@@H]54)c3)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]-N-[[(3S)-5-nitro-3-(pyridin-2-ylmethyl)-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 MOOBYEWHIWNWTB-QHRDAGLDSA-N. The full InChI is InChI=1S/C53H57N9O8S/c1-32(2)39-9-3-4-10-40(39)42-11-7-19-60(42)37-27-53(28-37)15-20-59(21-16-53)36-12-13-41(43(24-36)61-45-22-33-14-18-55-50(33)57-52(45)70-48-31-68-30-46(48)61)51(63)58-71(66,67)38-25-44(62(64)65)49-47(26-38)69-29-35(56-49)23-34-8-5-6-17-54-34/h3-6,8-10,12-14,17-18,22,24-26,32,35,37,42,46,48,56H,7,11,15-16,19-21,23,27-31H2,1-2H3,(H,55,57)(H,58,63)/t35-,42-,46-,48-/m0/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]-N-[[(3S)-5-nitro-3-(pyridin-2-ylmethyl)-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]-N-[[(3S)-5-nitro-3-(pyridin-2-ylmethyl)-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 980.16 g/mol, XLogP of 8.41, 11 rotatable bonds, 3 hydrogen bond donors, and 14 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]-N-[[(3S)-5-nitro-3-(pyridin-2-ylmethyl)-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 164551362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).