2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(3R)-3-(2-propan-2-ylthiophen-3-yl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide

C52H64N8O9S2 — CID 174234754

About 2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(3R)-3-(2-propan-2-ylthiophen-3-yl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide

2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(3R)-3-(2-propan-2-ylthiophen-3-yl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide (PubChem CID 174234754) has the molecular formula C52H64N8O9S2 and a molecular weight of 1009.26 g/mol. Its IUPAC name is 2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(3R)-3-(2-propan-2-ylthiophen-3-yl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide.

Molecular Properties

• Compound Name: 2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(3R)-3-(2-propan-2-ylthiophen-3-yl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
• PubChem CID: 174234754
• Molecular Formula: C52H64N8O9S2
• Molecular Weight: 1009.26 g/mol
• Exact Mass: 1008.42
• IUPAC Name: 2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(3R)-3-(2-propan-2-ylthiophen-3-yl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
• SMILES: CC(C)c1sccc1[C@@H]1COCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCC(C)(O)CC5)c([N+](=O)[O-])c4)c(N4c5cc6cc[nH]c6nc5O[C@H]5COCC[C@@H]54)c3)CC2)C1
• InChI: InChI=1S/C52H64N8O9S2/c1-32(2)47-38(12-23-70-47)45-30-68-22-20-58(45)36-27-52(28-36)15-18-57(19-16-52)35-4-6-39(42(25-35)59-41-11-21-67-31-46(41)69-50-44(59)24-34-10-17-53-48(34)55-50)49(61)56-71(65,66)37-5-7-40(43(26-37)60(63)64)54-29-33-8-13-51(3,62)14-9-33/h4-7,10,12,17,23-26,32-33,36,41,45-46,54,62H,8-9,11,13-16,18-22,27-31H2,1-3H3,(H,53,55)(H,56,61)/t33?,41-,45-,46-,51?/m0/s1
• InChIKey: DMAWQILHXFHENB-BSJTUXNMSA-N
• XLogP: 8.64
• TPSA: 204.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1009.26
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	4
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)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(3R)-3-(2-propan-2-ylthiophen-3-yl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

The IUPAC name of 2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(3R)-3-(2-propan-2-ylthiophen-3-yl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide (CID 174234754) is 2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(3R)-3-(2-propan-2-ylthiophen-3-yl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide.

What is the SMILES notation for 2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(3R)-3-(2-propan-2-ylthiophen-3-yl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

The canonical SMILES for 2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(3R)-3-(2-propan-2-ylthiophen-3-yl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide is CC(C)c1sccc1[C@@H]1COCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCC(C)(O)CC5)c([N+](=O)[O-])c4)c(N4c5cc6cc[nH]c6nc5O[C@H]5COCC[C@@H]54)c3)CC2)C1.

What is the InChIKey of 2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(3R)-3-(2-propan-2-ylthiophen-3-yl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

The InChIKey is DMAWQILHXFHENB-BSJTUXNMSA-N. The full InChI is InChI=1S/C52H64N8O9S2/c1-32(2)47-38(12-23-70-47)45-30-68-22-20-58(45)36-27-52(28-36)15-18-57(19-16-52)35-4-6-39(42(25-35)59-41-11-21-67-31-46(41)69-50-44(59)24-34-10-17-53-48(34)55-50)49(61)56-71(65,66)37-5-7-40(43(26-37)60(63)64)54-29-33-8-13-51(3,62)14-9-33/h4-7,10,12,17,23-26,32-33,36,41,45-46,54,62H,8-9,11,13-16,18-22,27-31H2,1-3H3,(H,53,55)(H,56,61)/t33?,41-,45-,46-,51?/m0/s1.

What are the key properties of 2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(3R)-3-(2-propan-2-ylthiophen-3-yl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(3R)-3-(2-propan-2-ylthiophen-3-yl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide has a molecular weight of 1009.26 g/mol, XLogP of 8.64, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,8S)-2,5-dioxa-9,15,17-triazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(10),11,13,16-tetraen-9-yl]-N-[4-[(4-hydroxy-4-methylcyclohexyl)methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(3R)-3-(2-propan-2-ylthiophen-3-yl)morpholin-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide is sourced from PubChem (CID 174234754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).