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

C52H62N8O9S — CID 164551243

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

2-[(11R,15S)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[2-[(3R)-3-(2-propan-2-ylphenyl)-1,4-oxazepan-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide (PubChem CID 164551243) has the molecular formula C52H62N8O9S and a molecular weight of 975.18 g/mol. Its IUPAC name is 2-[(11R,15S)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[2-[(3R)-3-(2-propan-2-ylphenyl)-1,4-oxazepan-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide.

Molecular Properties

• Compound Name: 2-[(11R,15S)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[2-[(3R)-3-(2-propan-2-ylphenyl)-1,4-oxazepan-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
• PubChem CID: 164551243
• Molecular Formula: C52H62N8O9S
• Molecular Weight: 975.18 g/mol
• Exact Mass: 974.44
• IUPAC Name: 2-[(11R,15S)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[2-[(3R)-3-(2-propan-2-ylphenyl)-1,4-oxazepan-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide
• SMILES: CC(C)c1ccccc1[C@@H]1COCCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(N4c5cc6cc[nH]c6nc5O[C@@H]5COC[C@H]54)c3)CC2)C1
• InChI: InChI=1S/C52H62N8O9S/c1-33(2)39-6-3-4-7-40(39)46-30-67-21-5-18-58(46)37-27-52(28-37)15-19-57(20-16-52)36-8-10-41(43(25-36)59-45-24-35-12-17-53-49(35)55-51(45)69-48-32-68-31-47(48)59)50(61)56-70(64,65)38-9-11-42(44(26-38)60(62)63)54-29-34-13-22-66-23-14-34/h3-4,6-12,17,24-26,33-34,37,46-48,54H,5,13-16,18-23,27-32H2,1-2H3,(H,53,55)(H,56,61)/t46-,47+,48+/m0/s1
• InChIKey: HTFIURMUNPGPCR-OFHDNNAJSA-N
• XLogP: 8.06
• TPSA: 193.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	975.18
LogP ≤ 5	8.06
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-[(11R,15S)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[2-[(3R)-3-(2-propan-2-ylphenyl)-1,4-oxazepan-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

The IUPAC name of 2-[(11R,15S)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[2-[(3R)-3-(2-propan-2-ylphenyl)-1,4-oxazepan-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide (CID 164551243) is 2-[(11R,15S)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[2-[(3R)-3-(2-propan-2-ylphenyl)-1,4-oxazepan-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide.

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

The canonical SMILES for 2-[(11R,15S)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[2-[(3R)-3-(2-propan-2-ylphenyl)-1,4-oxazepan-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide is CC(C)c1ccccc1[C@@H]1COCCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(N4c5cc6cc[nH]c6nc5O[C@@H]5COC[C@H]54)c3)CC2)C1.

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

The InChIKey is HTFIURMUNPGPCR-OFHDNNAJSA-N. The full InChI is InChI=1S/C52H62N8O9S/c1-33(2)39-6-3-4-7-40(39)46-30-67-21-5-18-58(46)37-27-52(28-37)15-19-57(20-16-52)36-8-10-41(43(25-36)59-45-24-35-12-17-53-49(35)55-51(45)69-48-32-68-31-47(48)59)50(61)56-70(64,65)38-9-11-42(44(26-38)60(62)63)54-29-34-13-22-66-23-14-34/h3-4,6-12,17,24-26,33-34,37,46-48,54H,5,13-16,18-23,27-32H2,1-2H3,(H,53,55)(H,56,61)/t46-,47+,48+/m0/s1.

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

2-[(11R,15S)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[2-[(3R)-3-(2-propan-2-ylphenyl)-1,4-oxazepan-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide has a molecular weight of 975.18 g/mol, XLogP of 8.06, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(11R,15S)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonyl-4-[2-[(3R)-3-(2-propan-2-ylphenyl)-1,4-oxazepan-4-yl]-7-azaspiro[3.5]nonan-7-yl]benzamide is sourced from PubChem (CID 164551243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).