N-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(2S)-2-[2-(2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide

C49H58N8O9S — CID 156538668

About N-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(2S)-2-[2-(2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide

N-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(2S)-2-[2-(2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide (PubChem CID 156538668) has the molecular formula C49H58N8O9S and a molecular weight of 935.12 g/mol. Its IUPAC name is N-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(2S)-2-[2-(2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide.

Molecular Properties

• Compound Name: N-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(2S)-2-[2-(2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide
• PubChem CID: 156538668
• Molecular Formula: C49H58N8O9S
• Molecular Weight: 935.12 g/mol
• Exact Mass: 934.40
• IUPAC Name: N-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(2S)-2-[2-(2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide
• SMILES: CC(C)(O)c1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC[C@H]5COCCO5)c([N+](=O)[O-])c4)c(N4CCCOc5nc6[nH]ccc6cc54)c3)CC2)C1
• InChI: InChI=1S/C49H58N8O9S/c1-48(2,59)39-8-4-3-7-37(39)41-9-5-18-55(41)34-28-49(29-34)15-20-54(21-16-49)33-10-12-38(42(26-33)56-19-6-22-66-47-44(56)25-32-14-17-50-45(32)52-47)46(58)53-67(62,63)36-11-13-40(43(27-36)57(60)61)51-30-35-31-64-23-24-65-35/h3-4,7-8,10-14,17,25-27,34-35,41,51,59H,5-6,9,15-16,18-24,28-31H2,1-2H3,(H,50,52)(H,53,58)/t35-,41-/m0/s1
• InChIKey: NUMJDAVZHSBTBB-HXOSKORISA-N
• XLogP: 7.15
• TPSA: 204.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	935.12
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	4
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 N-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(2S)-2-[2-(2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide?

The IUPAC name of N-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(2S)-2-[2-(2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide (CID 156538668) is N-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(2S)-2-[2-(2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide.

What is the SMILES notation for N-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(2S)-2-[2-(2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide?

The canonical SMILES for N-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(2S)-2-[2-(2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide is CC(C)(O)c1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC[C@H]5COCCO5)c([N+](=O)[O-])c4)c(N4CCCOc5nc6[nH]ccc6cc54)c3)CC2)C1.

What is the InChIKey of N-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(2S)-2-[2-(2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide?

The InChIKey is NUMJDAVZHSBTBB-HXOSKORISA-N. The full InChI is InChI=1S/C49H58N8O9S/c1-48(2,59)39-8-4-3-7-37(39)41-9-5-18-55(41)34-28-49(29-34)15-20-54(21-16-49)33-10-12-38(42(26-33)56-19-6-22-66-47-44(56)25-32-14-17-50-45(32)52-47)46(58)53-67(62,63)36-11-13-40(43(27-36)57(60)61)51-30-35-31-64-23-24-65-35/h3-4,7-8,10-14,17,25-27,34-35,41,51,59H,5-6,9,15-16,18-24,28-31H2,1-2H3,(H,50,52)(H,53,58)/t35-,41-/m0/s1.

What are the key properties of N-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(2S)-2-[2-(2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide?

N-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(2S)-2-[2-(2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide has a molecular weight of 935.12 g/mol, XLogP of 7.15, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(2S)-1,4-dioxan-2-yl]methylamino]-3-nitrophenyl]sulfonyl-4-[2-[(2S)-2-[2-(2-hydroxypropan-2-yl)phenyl]pyrrolidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]-2-(14-oxa-2,4,10-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,5,7-tetraen-10-yl)benzamide is sourced from PubChem (CID 156538668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).