N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-(2-oxo-7-azaspiro[3.5]nonan-7-yl)-2-[(11R,15S)-4-(2-trimethylsilylethoxymethyl)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]benzamide

C44H55N7O10SSi — CID 164551660

About N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-(2-oxo-7-azaspiro[3.5]nonan-7-yl)-2-[(11R,15S)-4-(2-trimethylsilylethoxymethyl)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]benzamide

N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-(2-oxo-7-azaspiro[3.5]nonan-7-yl)-2-[(11R,15S)-4-(2-trimethylsilylethoxymethyl)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]benzamide (PubChem CID 164551660) has the molecular formula C44H55N7O10SSi and a molecular weight of 902.12 g/mol. Its IUPAC name is N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-(2-oxo-7-azaspiro[3.5]nonan-7-yl)-2-[(11R,15S)-4-(2-trimethylsilylethoxymethyl)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-(2-oxo-7-azaspiro[3.5]nonan-7-yl)-2-[(11R,15S)-4-(2-trimethylsilylethoxymethyl)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]benzamide
• PubChem CID: 164551660
• Molecular Formula: C44H55N7O10SSi
• Molecular Weight: 902.12 g/mol
• Exact Mass: 901.35
• IUPAC Name: N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-(2-oxo-7-azaspiro[3.5]nonan-7-yl)-2-[(11R,15S)-4-(2-trimethylsilylethoxymethyl)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]benzamide
• SMILES: C[Si](C)(C)CCOCn1ccc2cc3c(nc21)O[C@@H]1COC[C@H]1N3c1cc(N2CCC3(CC2)CC(=O)C3)ccc1C(=O)NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C44H55N7O10SSi/c1-63(2,3)19-18-59-28-49-13-8-30-20-38-43(46-41(30)49)61-40-27-60-26-39(40)50(38)36-21-31(48-14-11-44(12-15-48)23-32(52)24-44)4-6-34(36)42(53)47-62(56,57)33-5-7-35(37(22-33)51(54)55)45-25-29-9-16-58-17-10-29/h4-8,13,20-22,29,39-40,45H,9-12,14-19,23-28H2,1-3H3,(H,47,53)/t39-,40-/m1/s1
• InChIKey: USVMAJNJWMGOIE-XRSDMRJBSA-N
• XLogP: 6.46
• TPSA: 196.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	902.12
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-(2-oxo-7-azaspiro[3.5]nonan-7-yl)-2-[(11R,15S)-4-(2-trimethylsilylethoxymethyl)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]benzamide?

The IUPAC name of N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-(2-oxo-7-azaspiro[3.5]nonan-7-yl)-2-[(11R,15S)-4-(2-trimethylsilylethoxymethyl)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]benzamide (CID 164551660) is N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-(2-oxo-7-azaspiro[3.5]nonan-7-yl)-2-[(11R,15S)-4-(2-trimethylsilylethoxymethyl)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]benzamide.

What is the SMILES notation for N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-(2-oxo-7-azaspiro[3.5]nonan-7-yl)-2-[(11R,15S)-4-(2-trimethylsilylethoxymethyl)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]benzamide?

The canonical SMILES for N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-(2-oxo-7-azaspiro[3.5]nonan-7-yl)-2-[(11R,15S)-4-(2-trimethylsilylethoxymethyl)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]benzamide is C[Si](C)(C)CCOCn1ccc2cc3c(nc21)O[C@@H]1COC[C@H]1N3c1cc(N2CCC3(CC2)CC(=O)C3)ccc1C(=O)NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1.

What is the InChIKey of N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-(2-oxo-7-azaspiro[3.5]nonan-7-yl)-2-[(11R,15S)-4-(2-trimethylsilylethoxymethyl)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]benzamide?

The InChIKey is USVMAJNJWMGOIE-XRSDMRJBSA-N. The full InChI is InChI=1S/C44H55N7O10SSi/c1-63(2,3)19-18-59-28-49-13-8-30-20-38-43(46-41(30)49)61-40-27-60-26-39(40)50(38)36-21-31(48-14-11-44(12-15-48)23-32(52)24-44)4-6-34(36)42(53)47-62(56,57)33-5-7-35(37(22-33)51(54)55)45-25-29-9-16-58-17-10-29/h4-8,13,20-22,29,39-40,45H,9-12,14-19,23-28H2,1-3H3,(H,47,53)/t39-,40-/m1/s1.

What are the key properties of N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-(2-oxo-7-azaspiro[3.5]nonan-7-yl)-2-[(11R,15S)-4-(2-trimethylsilylethoxymethyl)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]benzamide?

N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-(2-oxo-7-azaspiro[3.5]nonan-7-yl)-2-[(11R,15S)-4-(2-trimethylsilylethoxymethyl)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]benzamide has a molecular weight of 902.12 g/mol, XLogP of 6.46, 14 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-(2-oxo-7-azaspiro[3.5]nonan-7-yl)-2-[(11R,15S)-4-(2-trimethylsilylethoxymethyl)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]benzamide is sourced from PubChem (CID 164551660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).